REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vx3_1_A DATA FIRST_RESID 135 DATA SEQUENCE VYNDGYDDDN YDYIVKNGEK WMDRYEIDSL IGKGSFGQVV KAYDRVEQEW DATA SEQUENCE VAIKIIKNKK AFLNQAQIEV RLLELMNKHD TEMKYYIVHL KRHFMFRNHL DATA SEQUENCE CLVFEMLSYN LYDLLRNTNF RGVSLNLTRK FAQQMCTALL FLATPELSII DATA SEQUENCE HCDLKPENIL LCNPKRSAIK IVDFGSSCQL GQRIYQXIQS RFYRSPEVLL DATA SEQUENCE GMPYDLAIDM WSLGCILVEM HTGEPLFSGA NEVDQMNKIV EVLGIPPAHI DATA SEQUENCE LDQAPKARKF FEKLPDGTWN LKKTKDGKRE YKPPGTRKLH NILGVETGGP DATA SEQUENCE GGRRAGESGH TVADYLKFKD LILRMLDYDP KTRIQPYYAL QHSFFKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 175.838 176.094 -0.427 0.000 1.182 135 V CA 0.000 62.149 62.300 -0.252 0.000 1.235 135 V CB 0.000 31.734 31.823 -0.149 0.000 1.184 136 Y N 3.430 123.719 120.300 -0.019 0.000 2.352 136 Y HA 0.651 5.202 4.550 0.002 0.000 0.339 136 Y C 1.031 176.957 175.900 0.043 0.000 0.992 136 Y CA -0.444 57.664 58.100 0.013 0.000 1.100 136 Y CB 1.849 40.312 38.460 0.006 0.000 1.192 136 Y HN 0.995 nan 8.280 nan 0.000 0.458 137 N N 3.125 121.942 118.700 0.196 0.000 2.699 137 N HA -0.265 4.477 4.740 0.002 0.000 0.256 137 N C -0.582 175.012 175.510 0.140 0.000 0.993 137 N CA 1.359 54.516 53.050 0.177 0.000 0.759 137 N CB -1.101 37.532 38.487 0.242 0.000 0.906 137 N HN 0.861 nan 8.380 nan 0.000 0.541 138 D N -1.807 118.612 120.400 0.032 0.000 2.811 138 D HA -0.223 4.418 4.640 0.002 0.000 0.231 138 D C 1.152 177.321 176.300 -0.218 0.000 1.157 138 D CA 1.598 55.554 54.000 -0.073 0.000 0.716 138 D CB -1.414 39.361 40.800 -0.042 0.000 1.077 138 D HN 1.062 nan 8.370 nan 0.000 0.428 139 G N -0.974 107.749 108.800 -0.127 0.000 2.195 139 G HA2 -0.419 3.543 3.960 0.002 0.000 0.246 139 G HA3 -0.419 3.543 3.960 0.002 0.000 0.246 139 G C 0.657 175.459 174.900 -0.164 0.000 0.984 139 G CA 0.381 45.385 45.100 -0.161 0.000 0.633 139 G HN 0.403 nan 8.290 nan 0.000 0.525 140 Y N 1.442 121.767 120.300 0.042 0.000 2.516 140 Y HA 0.292 4.843 4.550 0.002 0.000 0.291 140 Y C 1.094 176.962 175.900 -0.053 0.000 1.131 140 Y CA 0.791 58.890 58.100 -0.002 0.000 1.281 140 Y CB 0.267 38.805 38.460 0.131 0.000 1.013 140 Y HN 0.223 nan 8.280 nan 0.000 0.554 141 D N -0.762 119.754 120.400 0.195 0.000 2.433 141 D HA 0.186 4.827 4.640 0.002 0.000 0.236 141 D C -0.539 175.796 176.300 0.059 0.000 1.026 141 D CA -0.658 53.442 54.000 0.167 0.000 0.884 141 D CB 1.325 42.290 40.800 0.275 0.000 1.384 141 D HN 0.007 nan 8.370 nan 0.000 0.477 142 D N -1.231 119.138 120.400 -0.052 0.000 2.440 142 D HA 0.078 4.719 4.640 0.002 0.000 0.269 142 D C 0.563 176.550 176.300 -0.521 0.000 1.249 142 D CA -0.370 53.526 54.000 -0.173 0.000 1.055 142 D CB 0.323 41.039 40.800 -0.139 0.000 1.104 142 D HN 0.276 nan 8.370 nan 0.000 0.561 143 D N -2.302 117.702 120.400 -0.660 0.000 2.336 143 D HA -0.070 4.571 4.640 0.002 0.000 0.229 143 D C 0.297 176.096 176.300 -0.836 0.000 1.061 143 D CA 0.008 53.345 54.000 -1.105 0.000 0.875 143 D CB -0.626 39.757 40.800 -0.695 0.000 0.904 143 D HN 0.240 nan 8.370 nan 0.000 0.525 144 N N -0.566 117.783 118.700 -0.586 0.000 2.328 144 N HA 0.024 4.765 4.740 0.002 0.000 0.247 144 N C -0.674 174.632 175.510 -0.340 0.000 1.165 144 N CA -0.587 52.164 53.050 -0.499 0.000 0.873 144 N CB -0.369 37.982 38.487 -0.227 0.000 1.125 144 N HN 0.028 nan 8.380 nan 0.000 0.513 145 Y N -2.346 117.875 120.300 -0.132 0.000 4.798 145 Y HA -0.281 4.270 4.550 0.002 0.000 0.237 145 Y C -0.235 175.719 175.900 0.089 0.000 1.017 145 Y CA 0.221 58.302 58.100 -0.032 0.000 2.010 145 Y CB -2.189 36.233 38.460 -0.064 0.000 1.582 145 Y HN 0.205 nan 8.280 nan 0.000 0.621 146 D N -0.298 120.185 120.400 0.138 0.000 2.225 146 D HA 0.209 4.850 4.640 0.002 0.000 0.249 146 D C -0.124 176.293 176.300 0.196 0.000 1.052 146 D CA -0.597 53.502 54.000 0.164 0.000 0.909 146 D CB 0.561 41.391 40.800 0.049 0.000 1.186 146 D HN 0.126 nan 8.370 nan 0.000 0.431 147 Y N 1.889 122.154 120.300 -0.058 0.000 2.544 147 Y HA 0.128 4.680 4.550 0.002 0.000 0.330 147 Y C 0.457 176.392 175.900 0.058 0.000 1.136 147 Y CA -0.042 58.008 58.100 -0.083 0.000 1.417 147 Y CB 0.119 38.349 38.460 -0.384 0.000 1.229 147 Y HN 0.256 nan 8.280 nan 0.000 0.532 148 I N 7.907 128.229 120.570 -0.413 0.000 2.574 148 I HA -0.010 4.161 4.170 0.002 0.000 0.291 148 I C -0.296 175.661 176.117 -0.268 0.000 1.131 148 I CA -0.057 61.088 61.300 -0.258 0.000 1.352 148 I CB -0.370 37.525 38.000 -0.175 0.000 1.431 148 I HN 0.304 nan 8.210 nan 0.000 0.543 149 V N 7.491 127.419 119.914 0.025 0.000 2.637 149 V HA 0.081 4.202 4.120 0.002 0.000 0.296 149 V C 0.401 176.594 176.094 0.166 0.000 1.046 149 V CA -0.078 62.359 62.300 0.228 0.000 1.066 149 V CB 0.872 32.833 31.823 0.231 0.000 0.968 149 V HN 0.614 nan 8.190 nan 0.000 0.483 150 K N 3.725 124.273 120.400 0.247 0.000 2.535 150 K HA 0.382 4.703 4.320 0.002 0.000 0.253 150 K C -0.565 176.135 176.600 0.166 0.000 0.953 150 K CA -0.724 55.672 56.287 0.183 0.000 0.863 150 K CB 0.942 33.563 32.500 0.201 0.000 1.111 150 K HN 0.586 nan 8.250 nan 0.000 0.431 151 N N 1.297 120.064 118.700 0.113 0.000 2.292 151 N HA -0.014 4.727 4.740 0.002 0.000 0.258 151 N C 1.182 176.745 175.510 0.089 0.000 1.261 151 N CA 1.675 54.777 53.050 0.087 0.000 0.845 151 N CB 0.674 39.202 38.487 0.068 0.000 1.064 151 N HN 0.897 nan 8.380 nan 0.000 0.471 152 G N 0.827 109.670 108.800 0.072 0.000 2.199 152 G HA2 -0.311 3.650 3.960 0.002 0.000 0.254 152 G HA3 -0.311 3.650 3.960 0.002 0.000 0.254 152 G C 0.168 175.117 174.900 0.082 0.000 0.982 152 G CA 0.177 45.318 45.100 0.068 0.000 0.632 152 G HN 0.645 nan 8.290 nan 0.000 0.529 153 E N 1.213 121.484 120.200 0.118 0.000 2.413 153 E HA 0.479 4.830 4.350 0.002 0.000 0.263 153 E C 0.591 177.259 176.600 0.113 0.000 1.015 153 E CA 0.694 57.216 56.400 0.202 0.000 0.916 153 E CB 0.234 30.172 29.700 0.397 0.000 0.947 153 E HN 0.635 nan 8.360 nan 0.000 0.440 154 K N 4.319 124.835 120.400 0.193 0.000 2.307 154 K HA 0.218 4.539 4.320 0.002 0.000 0.263 154 K C -1.598 175.190 176.600 0.312 0.000 0.973 154 K CA -0.560 55.810 56.287 0.138 0.000 0.846 154 K CB 0.607 33.159 32.500 0.086 0.000 1.100 154 K HN 0.356 nan 8.250 nan 0.000 0.438 155 W N 1.983 123.228 121.300 -0.093 0.000 2.391 155 W HA 0.518 5.179 4.660 0.002 0.000 0.311 155 W C 0.538 176.915 176.519 -0.236 0.000 1.087 155 W CA -1.512 55.671 57.345 -0.269 0.000 1.209 155 W CB 0.419 29.536 29.460 -0.572 0.000 1.273 155 W HN 0.833 nan 8.180 nan 0.000 0.482 156 M N 1.690 121.313 119.600 0.037 0.000 2.461 156 M HA -0.282 4.199 4.480 0.002 0.000 0.203 156 M C 0.699 176.940 176.300 -0.098 0.000 0.428 156 M CA 1.510 56.780 55.300 -0.051 0.000 0.509 156 M CB -2.261 30.231 32.600 -0.179 0.000 1.851 156 M HN 0.753 nan 8.290 nan 0.000 0.834 157 D N -0.144 120.229 120.400 -0.045 0.000 2.733 157 D HA -0.250 4.391 4.640 0.002 0.000 0.232 157 D C 0.860 177.063 176.300 -0.163 0.000 1.161 157 D CA 2.141 56.098 54.000 -0.073 0.000 0.653 157 D CB -1.007 39.758 40.800 -0.059 0.000 1.052 157 D HN 0.874 nan 8.370 nan 0.000 0.424 158 R N -2.338 118.015 120.500 -0.245 0.000 3.578 158 R HA 0.274 4.615 4.340 0.002 0.000 0.131 158 R C -0.320 175.651 176.300 -0.549 0.000 0.722 158 R CA -0.036 55.776 56.100 -0.481 0.000 1.328 158 R CB 0.788 30.634 30.300 -0.756 0.000 1.650 158 R HN 0.362 nan 8.270 nan 0.000 0.485 159 Y N 2.134 122.337 120.300 -0.162 0.000 2.320 159 Y HA 0.406 4.957 4.550 0.002 0.000 0.334 159 Y C -0.736 175.025 175.900 -0.230 0.000 1.055 159 Y CA -0.612 57.360 58.100 -0.213 0.000 1.143 159 Y CB 1.686 39.990 38.460 -0.259 0.000 1.193 159 Y HN 0.043 nan 8.280 nan 0.000 0.477 160 E N 3.808 123.988 120.200 -0.034 0.000 2.101 160 E HA 0.302 4.654 4.350 0.002 0.000 0.260 160 E C -0.889 175.669 176.600 -0.069 0.000 0.897 160 E CA -0.623 55.746 56.400 -0.051 0.000 0.744 160 E CB 0.788 30.490 29.700 0.003 0.000 1.140 160 E HN 0.397 nan 8.360 nan 0.000 0.419 161 I N 3.276 123.732 120.570 -0.190 0.000 2.587 161 I HA -0.085 4.087 4.170 0.002 0.000 0.284 161 I C 1.266 177.381 176.117 -0.003 0.000 1.134 161 I CA 0.583 61.772 61.300 -0.185 0.000 1.410 161 I CB 0.293 38.113 38.000 -0.301 0.000 1.392 161 I HN 0.713 nan 8.210 nan 0.000 0.545 162 D N 4.496 124.944 120.400 0.081 0.000 2.232 162 D HA -0.014 4.627 4.640 0.002 0.000 0.220 162 D C 0.293 176.632 176.300 0.066 0.000 0.982 162 D CA 0.986 55.061 54.000 0.126 0.000 0.892 162 D CB 0.968 41.905 40.800 0.228 0.000 1.040 162 D HN 0.645 nan 8.370 nan 0.000 0.463 163 S N -0.652 115.077 115.700 0.049 0.000 2.615 163 S HA 0.339 4.810 4.470 0.002 0.000 0.268 163 S C -1.128 173.494 174.600 0.036 0.000 1.146 163 S CA -0.962 57.261 58.200 0.040 0.000 0.818 163 S CB 1.415 64.632 63.200 0.029 0.000 1.111 163 S HN 0.119 nan 8.310 nan 0.000 0.465 164 L N 2.147 123.398 121.223 0.047 0.000 2.410 164 L HA 0.525 4.866 4.340 0.002 0.000 0.273 164 L C 0.690 177.581 176.870 0.035 0.000 1.144 164 L CA 0.109 54.979 54.840 0.050 0.000 0.863 164 L CB 0.064 42.159 42.059 0.060 0.000 1.140 164 L HN 0.803 nan 8.230 nan 0.000 0.463 165 I N 1.507 122.095 120.570 0.030 0.000 4.227 165 I HA 0.632 4.803 4.170 0.002 0.000 0.334 165 I C 0.592 176.725 176.117 0.027 0.000 1.341 165 I CA 0.068 61.379 61.300 0.018 0.000 1.123 165 I CB 0.323 38.319 38.000 -0.007 0.000 1.097 165 I HN 0.622 nan 8.210 nan 0.000 0.399 166 G N 1.194 110.016 108.800 0.037 0.000 2.632 166 G HA2 0.445 4.407 3.960 0.002 0.000 0.292 166 G HA3 0.445 4.407 3.960 0.002 0.000 0.292 166 G C -1.940 172.988 174.900 0.046 0.000 1.465 166 G CA -0.676 44.448 45.100 0.041 0.000 0.824 166 G HN -0.021 nan 8.290 nan 0.000 0.509 167 K N -0.359 120.067 120.400 0.043 0.000 2.318 167 K HA 0.794 5.115 4.320 0.002 0.000 0.249 167 K C -0.215 176.411 176.600 0.043 0.000 0.942 167 K CA -0.632 55.681 56.287 0.042 0.000 0.808 167 K CB 2.619 35.138 32.500 0.031 0.000 1.189 167 K HN 0.915 nan 8.250 nan 0.000 0.428 168 G N -0.538 108.294 108.800 0.053 0.000 2.682 168 G HA2 0.149 4.111 3.960 0.002 0.000 0.303 168 G HA3 0.149 4.111 3.960 0.002 0.000 0.303 168 G C 0.331 175.278 174.900 0.077 0.000 1.341 168 G CA -0.537 44.603 45.100 0.067 0.000 0.784 168 G HN 0.452 nan 8.290 nan 0.000 0.497 169 S N -0.892 114.883 115.700 0.125 0.000 2.423 169 S HA 0.001 4.473 4.470 0.002 0.000 0.231 169 S C 1.581 176.216 174.600 0.058 0.000 1.014 169 S CA 1.129 59.398 58.200 0.114 0.000 0.965 169 S CB -0.212 63.096 63.200 0.180 0.000 0.785 169 S HN 0.345 nan 8.310 nan 0.000 0.495 170 F N 1.868 121.821 119.950 0.005 0.000 2.749 170 F HA 0.443 4.971 4.527 0.002 0.000 0.300 170 F C 1.638 177.385 175.800 -0.088 0.000 1.103 170 F CA 0.389 58.389 58.000 -0.001 0.000 1.342 170 F CB 0.771 39.849 39.000 0.130 0.000 1.098 170 F HN 0.500 nan 8.300 nan 0.000 0.586 171 G N -0.406 108.453 108.800 0.098 0.000 2.470 171 G HA2 0.158 4.119 3.960 0.002 0.000 0.145 171 G HA3 0.158 4.119 3.960 0.002 0.000 0.145 171 G C -1.439 173.511 174.900 0.084 0.000 1.223 171 G CA -0.912 44.233 45.100 0.075 0.000 1.058 171 G HN 0.002 nan 8.290 nan 0.000 0.469 172 Q N -1.090 118.767 119.800 0.096 0.000 2.451 172 Q HA 0.686 5.027 4.340 0.002 0.000 0.281 172 Q C -1.334 174.721 176.000 0.092 0.000 1.099 172 Q CA -0.965 54.890 55.803 0.088 0.000 0.806 172 Q CB 3.367 32.162 28.738 0.095 0.000 1.419 172 Q HN 0.452 nan 8.270 nan 0.000 0.427 173 V N 1.760 121.720 119.914 0.077 0.000 2.409 173 V HA 0.508 4.629 4.120 0.002 0.000 0.291 173 V C -0.315 175.811 176.094 0.053 0.000 1.020 173 V CA -0.723 61.620 62.300 0.072 0.000 0.848 173 V CB 1.476 33.336 31.823 0.062 0.000 0.990 173 V HN 0.623 nan 8.190 nan 0.000 0.430 174 V N 2.099 122.036 119.914 0.038 0.000 2.881 174 V HA 0.701 4.822 4.120 0.002 0.000 0.316 174 V C -0.347 175.754 176.094 0.012 0.000 1.070 174 V CA -1.043 61.266 62.300 0.015 0.000 0.976 174 V CB 1.819 33.628 31.823 -0.024 0.000 1.038 174 V HN 0.836 nan 8.190 nan 0.000 0.446 175 K N 2.019 122.438 120.400 0.030 0.000 2.156 175 K HA 0.820 5.141 4.320 0.002 0.000 0.271 175 K C -0.545 176.138 176.600 0.140 0.000 0.995 175 K CA -0.061 56.282 56.287 0.093 0.000 0.890 175 K CB 1.469 34.008 32.500 0.066 0.000 1.073 175 K HN 1.325 nan 8.250 nan 0.000 0.454 176 A N 3.499 126.454 122.820 0.226 0.000 2.520 176 A HA 0.315 4.636 4.320 0.002 0.000 0.298 176 A C -2.165 175.528 177.584 0.181 0.000 1.051 176 A CA -0.692 51.431 52.037 0.145 0.000 0.690 176 A CB 0.822 19.774 19.000 -0.080 0.000 1.281 176 A HN 0.734 nan 8.150 nan 0.000 0.402 177 Y N 1.642 121.819 120.300 -0.205 0.000 2.327 177 Y HA 0.455 5.006 4.550 0.002 0.000 0.336 177 Y C -0.127 175.608 175.900 -0.275 0.000 1.035 177 Y CA -0.285 57.458 58.100 -0.595 0.000 1.165 177 Y CB 1.087 38.965 38.460 -0.969 0.000 1.181 177 Y HN 0.676 nan 8.280 nan 0.000 0.494 178 D N 5.716 125.678 120.400 -0.730 0.000 2.380 178 D HA 0.153 4.794 4.640 0.002 0.000 0.230 178 D C 0.898 176.750 176.300 -0.746 0.000 1.154 178 D CA -0.073 53.609 54.000 -0.530 0.000 0.859 178 D CB 0.723 41.356 40.800 -0.278 0.000 1.045 178 D HN 0.589 nan 8.370 nan 0.000 0.495 179 R N 2.768 122.997 120.500 -0.451 0.000 2.105 179 R HA -0.077 4.264 4.340 0.002 0.000 0.239 179 R C 1.663 177.813 176.300 -0.250 0.000 1.135 179 R CA 0.788 56.735 56.100 -0.255 0.000 0.967 179 R CB -0.498 29.715 30.300 -0.145 0.000 0.861 179 R HN 0.387 nan 8.270 nan 0.000 0.442 180 V N 1.024 120.766 119.914 -0.287 0.000 2.379 180 V HA -0.128 3.993 4.120 0.002 0.000 0.245 180 V C 1.943 177.929 176.094 -0.179 0.000 1.044 180 V CA 1.542 63.716 62.300 -0.211 0.000 1.036 180 V CB -0.220 31.470 31.823 -0.222 0.000 0.664 180 V HN 0.207 nan 8.190 nan 0.000 0.453 181 E N -0.726 119.344 120.200 -0.216 0.000 2.415 181 E HA 0.066 4.417 4.350 0.002 0.000 0.197 181 E C 0.277 176.755 176.600 -0.204 0.000 1.007 181 E CA 0.019 56.317 56.400 -0.168 0.000 0.890 181 E CB 0.166 29.786 29.700 -0.133 0.000 0.891 181 E HN 0.629 nan 8.360 nan 0.000 0.496 182 Q N 0.479 120.069 119.800 -0.350 0.000 2.461 182 Q HA -0.175 4.166 4.340 0.002 0.000 0.298 182 Q C -0.305 175.470 176.000 -0.375 0.000 1.399 182 Q CA 0.975 56.563 55.803 -0.359 0.000 0.778 182 Q CB -2.226 26.462 28.738 -0.082 0.000 1.130 182 Q HN 0.593 nan 8.270 nan 0.000 0.407 183 E N -1.527 118.251 120.200 -0.702 0.000 2.412 183 E HA 0.555 4.906 4.350 0.002 0.000 0.279 183 E C -1.204 175.092 176.600 -0.508 0.000 0.984 183 E CA -1.073 55.112 56.400 -0.357 0.000 0.788 183 E CB 0.817 30.449 29.700 -0.113 0.000 1.277 183 E HN 0.126 nan 8.360 nan 0.000 0.455 184 W N 1.696 123.011 121.300 0.026 0.000 2.238 184 W HA 0.437 5.098 4.660 0.002 0.000 0.321 184 W C 0.063 176.595 176.519 0.023 0.000 1.293 184 W CA -0.146 57.244 57.345 0.076 0.000 1.204 184 W CB 1.486 31.014 29.460 0.113 0.000 1.167 184 W HN 0.474 nan 8.180 nan 0.000 0.553 185 V N 0.176 120.244 119.914 0.256 0.000 3.130 185 V HA 0.941 5.062 4.120 0.002 0.000 0.310 185 V C -0.670 175.515 176.094 0.152 0.000 1.158 185 V CA -1.788 60.606 62.300 0.157 0.000 1.029 185 V CB 1.354 33.220 31.823 0.071 0.000 1.057 185 V HN 0.654 nan 8.190 nan 0.000 0.436 186 A N 3.043 125.944 122.820 0.135 0.000 2.288 186 A HA 0.878 5.199 4.320 0.002 0.000 0.320 186 A C -0.550 177.099 177.584 0.108 0.000 1.217 186 A CA -0.622 51.489 52.037 0.125 0.000 0.840 186 A CB 0.438 19.525 19.000 0.145 0.000 1.179 186 A HN 0.874 nan 8.150 nan 0.000 0.504 187 I N 2.456 123.041 120.570 0.025 0.000 2.362 187 I HA 0.282 4.453 4.170 0.002 0.000 0.289 187 I C 0.264 176.406 176.117 0.042 0.000 0.994 187 I CA -0.440 60.836 61.300 -0.040 0.000 1.158 187 I CB 1.747 39.648 38.000 -0.164 0.000 1.315 187 I HN 0.648 nan 8.210 nan 0.000 0.451 188 K N 7.828 128.279 120.400 0.085 0.000 2.262 188 K HA 0.478 4.799 4.320 0.002 0.000 0.282 188 K C -0.753 175.882 176.600 0.058 0.000 1.066 188 K CA -0.475 55.890 56.287 0.129 0.000 0.901 188 K CB 0.678 33.338 32.500 0.267 0.000 1.089 188 K HN 0.563 nan 8.250 nan 0.000 0.476 189 I N 6.517 127.134 120.570 0.079 0.000 2.291 189 I HA 0.145 4.316 4.170 0.002 0.000 0.292 189 I C 0.341 176.530 176.117 0.120 0.000 1.064 189 I CA -0.693 60.647 61.300 0.067 0.000 1.269 189 I CB 0.643 38.670 38.000 0.045 0.000 1.418 189 I HN 0.413 nan 8.210 nan 0.000 0.485 190 I N 6.100 126.766 120.570 0.160 0.000 2.696 190 I HA 0.094 4.266 4.170 0.002 0.000 0.284 190 I C 0.913 177.194 176.117 0.274 0.000 1.129 190 I CA -0.338 61.094 61.300 0.220 0.000 1.410 190 I CB 0.333 38.469 38.000 0.226 0.000 1.399 190 I HN 0.528 nan 8.210 nan 0.000 0.579 191 K N 3.506 123.988 120.400 0.136 0.000 2.489 191 K HA -0.098 4.223 4.320 0.002 0.000 0.278 191 K C 0.520 177.180 176.600 0.101 0.000 1.000 191 K CA 0.011 56.350 56.287 0.086 0.000 1.012 191 K CB 0.193 32.481 32.500 -0.353 0.000 0.903 191 K HN 0.347 nan 8.250 nan 0.000 0.485 192 N N 3.597 122.336 118.700 0.065 0.000 2.971 192 N HA -0.002 4.739 4.740 0.002 0.000 0.294 192 N C -1.296 174.175 175.510 -0.066 0.000 1.210 192 N CA 0.291 53.252 53.050 -0.148 0.000 1.157 192 N CB -0.182 38.077 38.487 -0.380 0.000 1.450 192 N HN 0.426 nan 8.380 nan 0.000 0.527 193 K N 1.316 121.674 120.400 -0.070 0.000 2.571 193 K HA 0.131 4.452 4.320 0.002 0.000 0.252 193 K C 0.686 177.271 176.600 -0.026 0.000 0.956 193 K CA -0.728 55.468 56.287 -0.152 0.000 0.822 193 K CB 1.195 33.460 32.500 -0.392 0.000 1.286 193 K HN 0.046 nan 8.250 nan 0.000 0.439 194 K N 2.588 122.949 120.400 -0.065 0.000 2.059 194 K HA -0.220 4.101 4.320 0.002 0.000 0.212 194 K C 1.424 177.992 176.600 -0.053 0.000 1.050 194 K CA 2.352 58.614 56.287 -0.042 0.000 0.927 194 K CB -0.177 32.295 32.500 -0.047 0.000 0.714 194 K HN 0.648 nan 8.250 nan 0.000 0.447 195 A N 0.009 122.752 122.820 -0.128 0.000 1.972 195 A HA -0.097 4.224 4.320 0.002 0.000 0.219 195 A C 1.863 179.267 177.584 -0.299 0.000 1.169 195 A CA 1.280 53.179 52.037 -0.230 0.000 0.635 195 A CB -0.622 18.162 19.000 -0.360 0.000 0.810 195 A HN 0.381 nan 8.150 nan 0.000 0.446 196 F N -1.044 118.812 119.950 -0.156 0.000 2.149 196 F HA 0.009 4.537 4.527 0.002 0.000 0.294 196 F C 2.014 177.815 175.800 0.002 0.000 1.095 196 F CA 1.098 58.987 58.000 -0.185 0.000 1.276 196 F CB -0.578 38.272 39.000 -0.250 0.000 1.023 196 F HN 0.248 nan 8.300 nan 0.000 0.480 197 L N 0.810 122.137 121.223 0.173 0.000 2.012 197 L HA -0.260 4.082 4.340 0.002 0.000 0.210 197 L C 1.719 178.649 176.870 0.100 0.000 1.073 197 L CA 2.108 57.023 54.840 0.124 0.000 0.748 197 L CB -1.126 40.970 42.059 0.063 0.000 0.891 197 L HN 0.141 nan 8.230 nan 0.000 0.431 198 N N -1.437 117.299 118.700 0.059 0.000 2.223 198 N HA -0.234 4.507 4.740 0.002 0.000 0.185 198 N C 1.772 177.332 175.510 0.084 0.000 1.016 198 N CA 0.937 54.015 53.050 0.047 0.000 0.863 198 N CB -0.105 38.391 38.487 0.015 0.000 0.983 198 N HN 0.427 nan 8.380 nan 0.000 0.429 199 Q N 1.295 121.176 119.800 0.135 0.000 2.083 199 Q HA 0.087 4.428 4.340 0.002 0.000 0.198 199 Q C 1.919 178.071 176.000 0.253 0.000 0.969 199 Q CA 1.376 57.315 55.803 0.226 0.000 0.838 199 Q CB -0.264 28.672 28.738 0.330 0.000 0.900 199 Q HN 0.322 nan 8.270 nan 0.000 0.436 200 A N 0.196 123.201 122.820 0.308 0.000 1.972 200 A HA -0.238 4.083 4.320 0.002 0.000 0.219 200 A C 1.964 179.594 177.584 0.076 0.000 1.169 200 A CA 1.580 53.749 52.037 0.220 0.000 0.635 200 A CB -0.525 18.636 19.000 0.270 0.000 0.810 200 A HN 0.561 nan 8.150 nan 0.000 0.446 201 Q N -0.605 119.229 119.800 0.056 0.000 2.170 201 Q HA -0.103 4.238 4.340 0.002 0.000 0.203 201 Q C 1.921 177.919 176.000 -0.002 0.000 0.976 201 Q CA 1.446 57.244 55.803 -0.008 0.000 0.858 201 Q CB -0.310 28.429 28.738 0.001 0.000 0.907 201 Q HN 0.768 nan 8.270 nan 0.000 0.433 202 I N 0.606 121.199 120.570 0.039 0.000 2.252 202 I HA -0.260 3.911 4.170 0.002 0.000 0.245 202 I C 2.489 178.626 176.117 0.033 0.000 1.102 202 I CA 1.099 62.421 61.300 0.038 0.000 1.385 202 I CB -0.288 37.750 38.000 0.064 0.000 1.064 202 I HN 0.287 nan 8.210 nan 0.000 0.414 203 E N 1.135 121.363 120.200 0.046 0.000 2.058 203 E HA -0.223 4.129 4.350 0.002 0.000 0.194 203 E C 2.296 178.899 176.600 0.005 0.000 0.997 203 E CA 1.782 58.208 56.400 0.042 0.000 0.801 203 E CB 0.081 29.801 29.700 0.033 0.000 0.746 203 E HN 0.264 nan 8.360 nan 0.000 0.450 204 V N 1.070 120.958 119.914 -0.043 0.000 2.295 204 V HA -0.260 3.861 4.120 0.002 0.000 0.246 204 V C 2.661 178.715 176.094 -0.067 0.000 1.049 204 V CA 2.199 64.436 62.300 -0.105 0.000 1.024 204 V CB -0.659 31.002 31.823 -0.270 0.000 0.648 204 V HN 0.313 nan 8.190 nan 0.000 0.447 205 R N -0.373 120.097 120.500 -0.050 0.000 2.103 205 R HA -0.181 4.160 4.340 0.002 0.000 0.242 205 R C 2.227 178.516 176.300 -0.019 0.000 1.142 205 R CA 1.775 57.862 56.100 -0.022 0.000 0.960 205 R CB -0.268 30.026 30.300 -0.011 0.000 0.858 205 R HN 0.460 nan 8.270 nan 0.000 0.439 206 L N 0.108 121.316 121.223 -0.026 0.000 2.072 206 L HA -0.132 4.209 4.340 0.002 0.000 0.205 206 L C 2.381 179.189 176.870 -0.104 0.000 1.079 206 L CA 0.827 55.636 54.840 -0.052 0.000 0.752 206 L CB -0.308 41.733 42.059 -0.031 0.000 0.906 206 L HN 0.256 nan 8.230 nan 0.000 0.436 207 L N -0.309 120.853 121.223 -0.101 0.000 2.079 207 L HA -0.228 4.113 4.340 0.002 0.000 0.210 207 L C 2.489 179.355 176.870 -0.007 0.000 1.081 207 L CA 1.403 56.192 54.840 -0.085 0.000 0.752 207 L CB -0.374 41.687 42.059 0.003 0.000 0.896 207 L HN 0.287 nan 8.230 nan 0.000 0.433 208 E N -0.397 119.808 120.200 0.009 0.000 2.107 208 E HA -0.220 4.131 4.350 0.002 0.000 0.191 208 E C 2.104 178.733 176.600 0.049 0.000 0.982 208 E CA 0.761 57.188 56.400 0.045 0.000 0.809 208 E CB -0.034 29.696 29.700 0.050 0.000 0.756 208 E HN 0.265 nan 8.360 nan 0.000 0.459 209 L N 0.475 121.714 121.223 0.026 0.000 2.056 209 L HA -0.138 4.203 4.340 0.002 0.000 0.207 209 L C 2.155 179.069 176.870 0.074 0.000 1.078 209 L CA 1.571 56.434 54.840 0.039 0.000 0.749 209 L CB -0.107 41.956 42.059 0.007 0.000 0.901 209 L HN 0.136 nan 8.230 nan 0.000 0.433 210 M N -0.922 118.707 119.600 0.048 0.000 2.132 210 M HA -0.203 4.279 4.480 0.002 0.000 0.263 210 M C 1.931 178.358 176.300 0.212 0.000 1.065 210 M CA 2.025 57.423 55.300 0.165 0.000 1.122 210 M CB -0.567 32.095 32.600 0.104 0.000 1.365 210 M HN 0.358 nan 8.290 nan 0.000 0.411 211 N N 0.313 119.085 118.700 0.119 0.000 2.289 211 N HA -0.173 4.569 4.740 0.002 0.000 0.184 211 N C 1.619 177.171 175.510 0.070 0.000 1.016 211 N CA 0.920 54.032 53.050 0.103 0.000 0.872 211 N CB -0.117 38.484 38.487 0.190 0.000 0.973 211 N HN 0.405 nan 8.380 nan 0.000 0.433 212 K N 0.736 121.192 120.400 0.094 0.000 2.379 212 K HA -0.036 4.285 4.320 0.002 0.000 0.194 212 K C 0.329 176.972 176.600 0.072 0.000 1.031 212 K CA 0.096 56.422 56.287 0.064 0.000 1.037 212 K CB 0.091 32.624 32.500 0.056 0.000 0.824 212 K HN 0.172 nan 8.250 nan 0.000 0.516 213 H N 2.115 121.229 119.070 0.072 0.000 2.683 213 H HA -0.022 4.536 4.556 0.002 0.000 0.339 213 H C -0.046 175.325 175.328 0.073 0.000 1.081 213 H CA 0.592 56.698 56.048 0.098 0.000 1.432 213 H CB 1.548 31.400 29.762 0.149 0.000 1.462 213 H HN 0.216 nan 8.280 nan 0.000 0.557 214 D N 2.604 122.864 120.400 -0.234 0.000 2.104 214 D HA -0.148 4.493 4.640 0.002 0.000 0.194 214 D C 0.760 177.047 176.300 -0.023 0.000 0.994 214 D CA 1.602 55.523 54.000 -0.132 0.000 0.830 214 D CB 0.049 40.721 40.800 -0.213 0.000 0.959 214 D HN 0.716 nan 8.370 nan 0.000 0.452 215 T N -1.808 112.808 114.554 0.103 0.000 2.734 215 T HA -0.026 4.325 4.350 0.002 0.000 0.314 215 T C 1.075 175.726 174.700 -0.080 0.000 1.057 215 T CA -0.113 62.030 62.100 0.071 0.000 1.047 215 T CB 0.983 69.955 68.868 0.173 0.000 0.991 215 T HN 0.147 nan 8.240 nan 0.000 0.540 216 E N 0.011 120.172 120.200 -0.065 0.000 2.435 216 E HA 0.060 4.411 4.350 0.002 0.000 0.195 216 E C 2.032 178.506 176.600 -0.210 0.000 1.029 216 E CA 0.130 56.466 56.400 -0.107 0.000 0.865 216 E CB -0.224 29.511 29.700 0.059 0.000 0.833 216 E HN 0.729 nan 8.360 nan 0.000 0.510 217 M N 0.795 120.282 119.600 -0.187 0.000 2.358 217 M HA -0.169 4.313 4.480 0.002 0.000 0.264 217 M C 1.990 177.903 176.300 -0.645 0.000 1.064 217 M CA 1.368 56.552 55.300 -0.193 0.000 1.093 217 M CB -0.278 32.335 32.600 0.022 0.000 1.401 217 M HN 0.013 nan 8.290 nan 0.000 0.440 218 K N 0.044 119.796 120.400 -1.080 0.000 2.360 218 K HA -0.184 4.137 4.320 0.002 0.000 0.201 218 K C 0.768 176.915 176.600 -0.756 0.000 1.046 218 K CA 1.467 56.978 56.287 -1.293 0.000 0.940 218 K CB -0.457 31.503 32.500 -0.900 0.000 0.748 218 K HN 0.295 nan 8.250 nan 0.000 0.465 219 Y N -0.233 119.801 120.300 -0.443 0.000 2.529 219 Y HA 0.052 4.603 4.550 0.002 0.000 0.290 219 Y C 0.694 176.325 175.900 -0.448 0.000 1.177 219 Y CA -0.194 57.671 58.100 -0.391 0.000 1.305 219 Y CB -0.278 37.946 38.460 -0.393 0.000 1.047 219 Y HN 0.058 nan 8.280 nan 0.000 0.522 220 Y N -0.618 119.676 120.300 -0.010 0.000 2.546 220 Y HA 0.056 4.607 4.550 0.002 0.000 0.287 220 Y C 0.592 176.542 175.900 0.083 0.000 1.158 220 Y CA -0.377 57.747 58.100 0.040 0.000 1.307 220 Y CB 0.060 38.541 38.460 0.035 0.000 1.036 220 Y HN -0.137 nan 8.280 nan 0.000 0.532 221 I N -0.226 120.436 120.570 0.153 0.000 2.392 221 I HA 0.126 4.297 4.170 0.002 0.000 0.295 221 I C 0.342 176.564 176.117 0.174 0.000 0.985 221 I CA -1.619 59.804 61.300 0.205 0.000 1.221 221 I CB 1.127 39.218 38.000 0.152 0.000 1.366 221 I HN -0.322 nan 8.210 nan 0.000 0.467 222 V N 6.758 126.789 119.914 0.195 0.000 2.928 222 V HA -0.079 4.042 4.120 0.002 0.000 0.307 222 V C 0.379 176.641 176.094 0.280 0.000 1.105 222 V CA 0.166 62.569 62.300 0.171 0.000 1.223 222 V CB 0.203 32.032 31.823 0.008 0.000 0.930 222 V HN 0.794 nan 8.190 nan 0.000 0.499 223 H N 6.331 125.529 119.070 0.214 0.000 2.594 223 H HA 0.317 4.874 4.556 0.002 0.000 0.304 223 H C -0.498 175.024 175.328 0.323 0.000 1.068 223 H CA -1.122 55.057 56.048 0.218 0.000 1.308 223 H CB 1.416 31.277 29.762 0.166 0.000 1.409 223 H HN 0.590 nan 8.280 nan 0.000 0.460 224 L N 6.382 127.650 121.223 0.075 0.000 2.315 224 L HA 0.103 4.445 4.340 0.002 0.000 0.283 224 L C 0.751 177.330 176.870 -0.485 0.000 1.089 224 L CA 0.280 54.987 54.840 -0.221 0.000 0.833 224 L CB 0.590 42.575 42.059 -0.124 0.000 1.170 224 L HN 0.691 nan 8.230 nan 0.000 0.442 225 K N 4.871 124.967 120.400 -0.508 0.000 2.067 225 K HA 0.122 4.443 4.320 0.002 0.000 0.203 225 K C 0.141 176.650 176.600 -0.151 0.000 1.048 225 K CA 0.922 56.977 56.287 -0.387 0.000 0.954 225 K CB 0.183 32.550 32.500 -0.222 0.000 0.737 225 K HN 0.707 nan 8.250 nan 0.000 0.444 226 R N -0.136 120.288 120.500 -0.126 0.000 2.764 226 R HA 0.227 4.569 4.340 0.002 0.000 0.276 226 R C -1.465 174.814 176.300 -0.034 0.000 1.021 226 R CA -0.959 55.109 56.100 -0.052 0.000 0.870 226 R CB 0.925 31.222 30.300 -0.005 0.000 1.293 226 R HN 0.106 nan 8.270 nan 0.000 0.469 227 H N -0.620 118.436 119.070 -0.023 0.000 2.961 227 H HA 0.737 5.294 4.556 0.002 0.000 0.371 227 H C -1.357 174.015 175.328 0.073 0.000 1.190 227 H CA -0.780 55.202 56.048 -0.110 0.000 1.138 227 H CB 2.234 31.900 29.762 -0.159 0.000 1.816 227 H HN 0.591 nan 8.280 nan 0.000 0.551 228 F N -0.126 119.868 119.950 0.073 0.000 2.711 228 F HA 0.595 5.123 4.527 0.002 0.000 0.313 228 F C -1.550 174.321 175.800 0.118 0.000 1.141 228 F CA -1.459 56.578 58.000 0.061 0.000 0.941 228 F CB 1.522 40.548 39.000 0.043 0.000 1.349 228 F HN 0.312 nan 8.300 nan 0.000 0.464 229 M N 2.550 122.339 119.600 0.314 0.000 2.264 229 M HA 0.454 4.935 4.480 0.002 0.000 0.352 229 M C -1.628 174.899 176.300 0.378 0.000 1.173 229 M CA -0.387 55.044 55.300 0.217 0.000 1.075 229 M CB 1.204 33.886 32.600 0.136 0.000 1.621 229 M HN 0.769 nan 8.290 nan 0.000 0.457 230 F N 3.313 123.298 119.950 0.058 0.000 2.607 230 F HA 0.409 4.938 4.527 0.002 0.000 0.322 230 F C 0.252 175.927 175.800 -0.208 0.000 1.176 230 F CA -0.437 57.511 58.000 -0.086 0.000 0.977 230 F CB 0.954 39.865 39.000 -0.149 0.000 1.242 230 F HN 0.758 nan 8.300 nan 0.000 0.465 231 R N 3.950 123.981 120.500 -0.783 0.000 3.516 231 R HA -0.326 4.015 4.340 0.002 0.000 0.271 231 R C 0.314 176.492 176.300 -0.204 0.000 1.098 231 R CA 1.034 56.746 56.100 -0.646 0.000 0.732 231 R CB -1.934 27.731 30.300 -1.059 0.000 1.152 231 R HN 0.898 nan 8.270 nan 0.000 0.455 232 N N -0.949 117.662 118.700 -0.149 0.000 2.829 232 N HA -0.175 4.566 4.740 0.002 0.000 0.250 232 N C -1.080 174.306 175.510 -0.207 0.000 1.090 232 N CA 1.479 54.453 53.050 -0.127 0.000 0.781 232 N CB -0.454 37.964 38.487 -0.116 0.000 1.124 232 N HN 0.517 nan 8.380 nan 0.000 0.559 233 H N -0.159 118.887 119.070 -0.040 0.000 2.469 233 H HA 0.362 4.920 4.556 0.002 0.000 0.342 233 H C -0.267 175.045 175.328 -0.027 0.000 1.115 233 H CA -0.891 55.152 56.048 -0.008 0.000 1.204 233 H CB 1.433 31.188 29.762 -0.012 0.000 1.492 233 H HN 0.110 nan 8.280 nan 0.000 0.499 234 L N 3.213 124.490 121.223 0.090 0.000 2.410 234 L HA 0.143 4.484 4.340 0.002 0.000 0.273 234 L C -0.687 176.136 176.870 -0.079 0.000 1.144 234 L CA -0.126 54.717 54.840 0.004 0.000 0.863 234 L CB -0.105 41.967 42.059 0.021 0.000 1.140 234 L HN 0.569 nan 8.230 nan 0.000 0.463 235 C N 6.273 125.376 119.300 -0.329 0.000 2.345 235 C HA 0.546 5.007 4.460 0.002 0.000 0.323 235 C C -0.120 174.549 174.990 -0.536 0.000 1.276 235 C CA -1.079 57.630 59.018 -0.515 0.000 1.543 235 C CB 0.624 27.745 27.740 -1.033 0.000 2.211 235 C HN 0.690 nan 8.230 nan 0.000 0.493 236 L N 3.796 124.805 121.223 -0.358 0.000 2.296 236 L HA 0.624 4.965 4.340 0.002 0.000 0.286 236 L C -0.454 176.092 176.870 -0.540 0.000 1.023 236 L CA -0.528 54.043 54.840 -0.449 0.000 0.812 236 L CB 1.089 42.855 42.059 -0.488 0.000 1.223 236 L HN 0.323 nan 8.230 nan 0.000 0.421 237 V N 3.538 123.147 119.914 -0.508 0.000 2.370 237 V HA 0.420 4.542 4.120 0.002 0.000 0.279 237 V C -0.333 175.493 176.094 -0.447 0.000 1.029 237 V CA -0.190 61.896 62.300 -0.357 0.000 0.870 237 V CB 1.159 32.875 31.823 -0.179 0.000 0.984 237 V HN 0.376 nan 8.190 nan 0.000 0.451 238 F N 2.247 122.164 119.950 -0.056 0.000 2.538 238 F HA 0.466 4.994 4.527 0.002 0.000 0.325 238 F C 0.695 176.489 175.800 -0.010 0.000 1.066 238 F CA -1.290 56.685 58.000 -0.042 0.000 0.946 238 F CB 1.404 40.400 39.000 -0.007 0.000 1.199 238 F HN 0.656 nan 8.300 nan 0.000 0.473 239 E N 1.229 121.570 120.200 0.236 0.000 2.467 239 E HA 0.107 4.459 4.350 0.002 0.000 0.264 239 E C -0.483 176.217 176.600 0.167 0.000 1.020 239 E CA -0.489 56.026 56.400 0.191 0.000 0.945 239 E CB 0.554 30.388 29.700 0.223 0.000 0.942 239 E HN 0.502 nan 8.360 nan 0.000 0.449 240 M N 3.299 122.981 119.600 0.137 0.000 2.217 240 M HA 0.307 4.788 4.480 0.002 0.000 0.354 240 M C -1.392 174.938 176.300 0.050 0.000 1.225 240 M CA 0.152 55.511 55.300 0.099 0.000 1.137 240 M CB 0.374 33.047 32.600 0.123 0.000 1.576 240 M HN 0.641 nan 8.290 nan 0.000 0.461 241 L N 1.648 122.873 121.223 0.003 0.000 2.277 241 L HA 0.641 4.983 4.340 0.002 0.000 0.254 241 L C -0.012 176.804 176.870 -0.092 0.000 1.044 241 L CA -0.813 54.012 54.840 -0.025 0.000 0.842 241 L CB 1.986 44.033 42.059 -0.020 0.000 1.422 241 L HN 0.707 nan 8.230 nan 0.000 0.422 242 S N -1.423 114.218 115.700 -0.099 0.000 2.448 242 S HA 0.501 4.972 4.470 0.002 0.000 0.271 242 S C -0.612 173.861 174.600 -0.211 0.000 1.145 242 S CA -0.325 57.744 58.200 -0.217 0.000 1.022 242 S CB 0.311 63.452 63.200 -0.099 0.000 1.202 242 S HN 0.246 nan 8.310 nan 0.000 0.479 243 Y N 2.027 122.320 120.300 -0.011 0.000 2.330 243 Y HA 0.228 4.779 4.550 0.002 0.000 0.341 243 Y C 0.972 176.860 175.900 -0.020 0.000 1.278 243 Y CA -0.225 57.868 58.100 -0.011 0.000 1.453 243 Y CB 0.221 38.672 38.460 -0.015 0.000 1.342 243 Y HN 0.701 nan 8.280 nan 0.000 0.590 244 N N -0.569 118.236 118.700 0.175 0.000 2.447 244 N HA 0.200 4.941 4.740 0.002 0.000 0.271 244 N C 0.189 175.721 175.510 0.037 0.000 1.226 244 N CA -0.596 52.495 53.050 0.068 0.000 0.980 244 N CB 0.456 38.981 38.487 0.064 0.000 1.206 244 N HN 0.629 nan 8.380 nan 0.000 0.558 245 L N -1.333 119.864 121.223 -0.044 0.000 2.191 245 L HA -0.140 4.201 4.340 0.002 0.000 0.212 245 L C 1.797 178.669 176.870 0.003 0.000 1.103 245 L CA 1.214 55.996 54.840 -0.096 0.000 0.769 245 L CB -0.549 41.381 42.059 -0.216 0.000 0.908 245 L HN 0.614 nan 8.230 nan 0.000 0.438 246 Y N 1.366 121.656 120.300 -0.017 0.000 2.163 246 Y HA -0.255 4.296 4.550 0.002 0.000 0.288 246 Y C 2.341 178.249 175.900 0.013 0.000 1.136 246 Y CA 1.630 59.753 58.100 0.039 0.000 1.147 246 Y CB -0.188 38.314 38.460 0.070 0.000 0.987 246 Y HN 0.211 nan 8.280 nan 0.000 0.509 247 D N 0.337 120.717 120.400 -0.034 0.000 2.149 247 D HA -0.205 4.436 4.640 0.002 0.000 0.198 247 D C 2.184 178.318 176.300 -0.277 0.000 0.990 247 D CA 1.471 55.375 54.000 -0.160 0.000 0.839 247 D CB -0.568 40.234 40.800 0.002 0.000 0.948 247 D HN 0.390 nan 8.370 nan 0.000 0.460 248 L N 0.855 121.973 121.223 -0.176 0.000 2.012 248 L HA -0.126 4.215 4.340 0.002 0.000 0.210 248 L C 2.276 179.003 176.870 -0.238 0.000 1.073 248 L CA 1.366 56.110 54.840 -0.160 0.000 0.748 248 L CB -0.680 41.357 42.059 -0.036 0.000 0.891 248 L HN 0.016 nan 8.230 nan 0.000 0.431 249 L N -0.773 120.285 121.223 -0.274 0.000 2.017 249 L HA -0.254 4.087 4.340 0.002 0.000 0.208 249 L C 2.817 179.232 176.870 -0.757 0.000 1.073 249 L CA 1.707 56.339 54.840 -0.347 0.000 0.745 249 L CB -0.439 41.504 42.059 -0.193 0.000 0.894 249 L HN 0.328 nan 8.230 nan 0.000 0.432 250 R N 0.150 120.052 120.500 -0.996 0.000 2.105 250 R HA -0.219 4.122 4.340 0.002 0.000 0.239 250 R C 2.101 177.968 176.300 -0.720 0.000 1.135 250 R CA 1.724 57.100 56.100 -1.206 0.000 0.967 250 R CB -0.270 29.586 30.300 -0.740 0.000 0.861 250 R HN 0.419 nan 8.270 nan 0.000 0.442 251 N N -0.415 117.990 118.700 -0.493 0.000 2.309 251 N HA -0.120 4.621 4.740 0.002 0.000 0.182 251 N C 0.998 176.342 175.510 -0.277 0.000 1.018 251 N CA 1.680 54.529 53.050 -0.334 0.000 0.876 251 N CB 0.075 38.391 38.487 -0.284 0.000 0.972 251 N HN 0.390 nan 8.380 nan 0.000 0.434 252 T N -1.569 112.805 114.554 -0.300 0.000 3.194 252 T HA 0.080 4.431 4.350 0.002 0.000 0.251 252 T C 0.380 174.944 174.700 -0.227 0.000 1.132 252 T CA -0.114 61.857 62.100 -0.215 0.000 1.028 252 T CB -0.140 68.632 68.868 -0.159 0.000 0.976 252 T HN 0.140 nan 8.240 nan 0.000 0.535 253 N N 1.079 119.574 118.700 -0.342 0.000 2.725 253 N HA -0.220 4.521 4.740 0.002 0.000 0.249 253 N C -0.332 175.137 175.510 -0.068 0.000 1.103 253 N CA 1.060 53.975 53.050 -0.224 0.000 0.707 253 N CB -2.212 36.247 38.487 -0.046 0.000 1.043 253 N HN 0.676 nan 8.380 nan 0.000 0.553 254 F N -2.235 117.674 119.950 -0.069 0.000 3.074 254 F HA -0.289 4.239 4.527 0.002 0.000 0.289 254 F C 1.629 177.399 175.800 -0.050 0.000 0.863 254 F CA 1.277 59.246 58.000 -0.053 0.000 1.121 254 F CB -2.104 36.879 39.000 -0.029 0.000 1.169 254 F HN 0.380 nan 8.300 nan 0.000 0.570 255 R N 1.739 122.251 120.500 0.021 0.000 2.193 255 R HA 0.378 4.719 4.340 0.002 0.000 0.213 255 R C 1.218 177.490 176.300 -0.047 0.000 1.055 255 R CA 1.141 57.231 56.100 -0.016 0.000 0.995 255 R CB 0.012 30.285 30.300 -0.045 0.000 0.893 255 R HN 0.962 nan 8.270 nan 0.000 0.459 256 G N 0.348 109.130 108.800 -0.030 0.000 2.675 256 G HA2 -0.136 3.826 3.960 0.002 0.000 0.686 256 G HA3 -0.136 3.826 3.960 0.002 0.000 0.686 256 G C -0.380 174.520 174.900 -0.001 0.000 1.215 256 G CA -0.402 44.685 45.100 -0.021 0.000 0.777 256 G HN 0.600 nan 8.290 nan 0.000 0.638 257 V N -0.651 119.313 119.914 0.083 0.000 2.997 257 V HA 0.907 5.028 4.120 0.002 0.000 0.311 257 V C 1.245 177.472 176.094 0.222 0.000 1.066 257 V CA 0.376 62.745 62.300 0.114 0.000 1.039 257 V CB 1.317 33.225 31.823 0.141 0.000 1.081 257 V HN 2.497 nan 8.190 nan 0.000 0.467 258 S N 1.916 117.724 115.700 0.181 0.000 2.576 258 S HA 0.121 4.592 4.470 0.002 0.000 0.272 258 S C 0.811 175.482 174.600 0.118 0.000 1.352 258 S CA 0.182 58.561 58.200 0.300 0.000 1.021 258 S CB 0.638 63.947 63.200 0.181 0.000 0.887 258 S HN 1.040 nan 8.310 nan 0.000 0.542 259 L N 1.671 122.831 121.223 -0.107 0.000 2.083 259 L HA -0.063 4.278 4.340 0.002 0.000 0.209 259 L C 2.071 178.672 176.870 -0.448 0.000 1.083 259 L CA 1.761 56.225 54.840 -0.627 0.000 0.752 259 L CB -1.314 40.147 42.059 -0.998 0.000 0.899 259 L HN 0.730 nan 8.230 nan 0.000 0.433 260 N N -0.652 117.813 118.700 -0.391 0.000 2.104 260 N HA -0.197 4.545 4.740 0.002 0.000 0.190 260 N C 1.759 177.100 175.510 -0.281 0.000 1.024 260 N CA 1.452 54.314 53.050 -0.313 0.000 0.853 260 N CB -0.513 37.828 38.487 -0.245 0.000 1.008 260 N HN 0.258 nan 8.380 nan 0.000 0.424 261 L N 1.226 122.291 121.223 -0.263 0.000 2.056 261 L HA -0.023 4.318 4.340 0.002 0.000 0.207 261 L C 1.910 178.483 176.870 -0.495 0.000 1.078 261 L CA 1.655 56.248 54.840 -0.411 0.000 0.749 261 L CB -1.223 40.633 42.059 -0.338 0.000 0.901 261 L HN 0.091 nan 8.230 nan 0.000 0.433 262 T N -0.417 114.003 114.554 -0.224 0.000 2.759 262 T HA -0.245 4.107 4.350 0.002 0.000 0.269 262 T C 2.004 176.730 174.700 0.043 0.000 1.042 262 T CA 1.689 63.769 62.100 -0.034 0.000 1.140 262 T CB -0.248 68.561 68.868 -0.098 0.000 0.864 262 T HN 0.350 nan 8.240 nan 0.000 0.455 263 R N 1.017 121.480 120.500 -0.062 0.000 2.075 263 R HA -0.039 4.302 4.340 0.002 0.000 0.232 263 R C 2.284 178.619 176.300 0.058 0.000 1.126 263 R CA 1.338 57.422 56.100 -0.028 0.000 0.963 263 R CB -0.056 29.955 30.300 -0.482 0.000 0.858 263 R HN 0.295 nan 8.270 nan 0.000 0.435 264 K N -0.422 119.908 120.400 -0.117 0.000 2.057 264 K HA -0.131 4.190 4.320 0.002 0.000 0.207 264 K C 1.904 178.518 176.600 0.025 0.000 1.049 264 K CA 1.573 57.794 56.287 -0.110 0.000 0.931 264 K CB -0.159 32.186 32.500 -0.258 0.000 0.714 264 K HN 0.103 nan 8.250 nan 0.000 0.440 265 F N 0.821 120.805 119.950 0.056 0.000 2.146 265 F HA -0.070 4.458 4.527 0.002 0.000 0.298 265 F C 2.494 178.334 175.800 0.067 0.000 1.096 265 F CA 0.720 58.749 58.000 0.048 0.000 1.275 265 F CB -1.198 37.836 39.000 0.057 0.000 1.008 265 F HN 0.003 nan 8.300 nan 0.000 0.480 266 A N -0.429 122.609 122.820 0.363 0.000 1.908 266 A HA -0.288 4.034 4.320 0.002 0.000 0.218 266 A C 2.259 180.009 177.584 0.277 0.000 1.181 266 A CA 2.039 54.306 52.037 0.383 0.000 0.627 266 A CB -1.017 18.341 19.000 0.596 0.000 0.818 266 A HN 0.476 nan 8.150 nan 0.000 0.445 267 Q N -0.926 118.979 119.800 0.174 0.000 2.083 267 Q HA -0.204 4.137 4.340 0.002 0.000 0.198 267 Q C 2.263 178.104 176.000 -0.264 0.000 0.969 267 Q CA 1.524 57.160 55.803 -0.278 0.000 0.838 267 Q CB -0.129 28.398 28.738 -0.350 0.000 0.900 267 Q HN 0.808 nan 8.270 nan 0.000 0.436 268 Q N -0.641 119.045 119.800 -0.191 0.000 2.084 268 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 268 Q C 2.133 177.835 176.000 -0.497 0.000 0.978 268 Q CA 1.282 56.806 55.803 -0.464 0.000 0.844 268 Q CB 0.019 28.618 28.738 -0.232 0.000 0.898 268 Q HN 0.412 nan 8.270 nan 0.000 0.426 269 M N -0.167 119.321 119.600 -0.186 0.000 2.132 269 M HA -0.165 4.316 4.480 0.002 0.000 0.263 269 M C 2.342 178.593 176.300 -0.081 0.000 1.065 269 M CA 1.044 56.278 55.300 -0.110 0.000 1.122 269 M CB -1.074 31.519 32.600 -0.011 0.000 1.365 269 M HN 0.359 nan 8.290 nan 0.000 0.411 270 C N 0.256 119.522 119.300 -0.058 0.000 2.411 270 C HA -0.134 4.327 4.460 0.002 0.000 0.279 270 C C 2.800 177.755 174.990 -0.060 0.000 1.288 270 C CA 1.357 60.358 59.018 -0.029 0.000 1.764 270 C CB -1.277 26.448 27.740 -0.024 0.000 1.974 270 C HN 0.570 nan 8.230 nan 0.000 0.498 271 T N 0.932 115.387 114.554 -0.164 0.000 2.857 271 T HA -0.035 4.316 4.350 0.002 0.000 0.266 271 T C 2.135 176.845 174.700 0.018 0.000 1.048 271 T CA 1.379 63.417 62.100 -0.104 0.000 1.139 271 T CB -0.303 68.451 68.868 -0.189 0.000 0.874 271 T HN 0.639 nan 8.240 nan 0.000 0.455 272 A N 1.538 124.320 122.820 -0.064 0.000 1.898 272 A HA 0.057 4.378 4.320 0.002 0.000 0.216 272 A C 2.273 179.990 177.584 0.221 0.000 1.181 272 A CA 1.051 53.181 52.037 0.154 0.000 0.620 272 A CB -0.823 18.242 19.000 0.108 0.000 0.819 272 A HN 0.459 nan 8.150 nan 0.000 0.442 273 L N -1.041 120.256 121.223 0.124 0.000 2.131 273 L HA -0.161 4.181 4.340 0.002 0.000 0.210 273 L C 2.544 179.495 176.870 0.135 0.000 1.092 273 L CA 1.000 55.918 54.840 0.130 0.000 0.759 273 L CB -0.530 41.587 42.059 0.096 0.000 0.903 273 L HN 0.449 nan 8.230 nan 0.000 0.435 274 L N -0.534 120.771 121.223 0.136 0.000 2.056 274 L HA -0.216 4.125 4.340 0.002 0.000 0.207 274 L C 2.349 179.314 176.870 0.158 0.000 1.078 274 L CA 1.595 56.517 54.840 0.136 0.000 0.749 274 L CB -0.621 41.517 42.059 0.131 0.000 0.901 274 L HN 0.102 nan 8.230 nan 0.000 0.433 275 F N -0.101 119.882 119.950 0.054 0.000 2.126 275 F HA -0.217 4.311 4.527 0.001 0.000 0.299 275 F C 2.016 177.818 175.800 0.003 0.000 1.096 275 F CA 1.788 59.805 58.000 0.028 0.000 1.255 275 F CB -0.397 38.642 39.000 0.066 0.000 0.997 275 F HN 0.045 nan 8.300 nan 0.000 0.479 276 L N -0.179 121.018 121.223 -0.045 0.000 2.275 276 L HA -0.114 4.228 4.340 0.002 0.000 0.215 276 L C 2.471 179.262 176.870 -0.132 0.000 1.119 276 L CA 0.951 55.705 54.840 -0.142 0.000 0.790 276 L CB -1.106 41.015 42.059 0.103 0.000 0.919 276 L HN 0.259 nan 8.230 nan 0.000 0.443 277 A N -0.386 122.398 122.820 -0.061 0.000 2.251 277 A HA 0.020 4.341 4.320 0.002 0.000 0.209 277 A C 1.247 178.782 177.584 -0.083 0.000 1.187 277 A CA 0.427 52.444 52.037 -0.033 0.000 0.823 277 A CB -0.686 18.332 19.000 0.030 0.000 0.846 277 A HN 0.422 nan 8.150 nan 0.000 0.486 278 T N -1.930 112.521 114.554 -0.172 0.000 2.902 278 T HA 0.254 4.605 4.350 0.002 0.000 0.301 278 T C -1.524 173.070 174.700 -0.176 0.000 1.012 278 T CA -0.944 61.047 62.100 -0.182 0.000 1.151 278 T CB 0.895 69.596 68.868 -0.278 0.000 0.946 278 T HN 0.044 nan 8.240 nan 0.000 0.542 279 P HA -0.095 nan 4.420 nan 0.000 0.216 279 P C 1.266 178.524 177.300 -0.069 0.000 1.150 279 P CA 1.044 64.105 63.100 -0.065 0.000 0.837 279 P CB 0.064 31.745 31.700 -0.033 0.000 0.786 280 E N -0.769 119.387 120.200 -0.073 0.000 2.118 280 E HA -0.148 4.203 4.350 0.002 0.000 0.195 280 E C 1.917 178.461 176.600 -0.094 0.000 0.992 280 E CA 1.090 57.461 56.400 -0.049 0.000 0.804 280 E CB -0.830 28.886 29.700 0.026 0.000 0.741 280 E HN 0.274 nan 8.360 nan 0.000 0.458 281 L N -0.886 120.222 121.223 -0.192 0.000 2.185 281 L HA 0.100 4.441 4.340 0.002 0.000 0.198 281 L C 0.730 177.527 176.870 -0.121 0.000 1.079 281 L CA 0.240 54.962 54.840 -0.198 0.000 0.780 281 L CB -0.267 41.566 42.059 -0.378 0.000 0.955 281 L HN -0.131 nan 8.230 nan 0.000 0.462 282 S N 0.968 116.598 115.700 -0.117 0.000 3.477 282 S HA -0.167 4.305 4.470 0.002 0.000 0.371 282 S C 0.037 174.633 174.600 -0.007 0.000 0.965 282 S CA 0.287 58.457 58.200 -0.050 0.000 1.239 282 S CB -1.648 61.534 63.200 -0.030 0.000 0.918 282 S HN 0.241 nan 8.310 nan 0.000 0.498 283 I N 1.395 121.964 120.570 -0.002 0.000 2.331 283 I HA 0.369 4.541 4.170 0.002 0.000 0.292 283 I C 0.473 176.670 176.117 0.133 0.000 0.998 283 I CA -0.450 60.892 61.300 0.070 0.000 1.267 283 I CB 1.037 39.084 38.000 0.079 0.000 1.386 283 I HN 0.242 nan 8.210 nan 0.000 0.476 284 I N 5.722 126.385 120.570 0.156 0.000 2.321 284 I HA 0.122 4.293 4.170 0.002 0.000 0.291 284 I C 1.317 177.546 176.117 0.187 0.000 0.998 284 I CA -0.433 60.977 61.300 0.183 0.000 1.227 284 I CB 1.136 39.263 38.000 0.212 0.000 1.368 284 I HN 0.679 nan 8.210 nan 0.000 0.466 285 H N 5.792 124.910 119.070 0.080 0.000 2.326 285 H HA -0.143 4.414 4.556 0.002 0.000 0.301 285 H C 1.396 176.684 175.328 -0.066 0.000 1.081 285 H CA 2.074 58.091 56.048 -0.052 0.000 1.334 285 H CB 0.453 30.101 29.762 -0.190 0.000 1.385 285 H HN 0.885 nan 8.280 nan 0.000 0.504 286 C N -0.215 119.180 119.300 0.158 0.000 5.082 286 C HA -0.198 4.263 4.460 0.002 0.000 0.267 286 C C 0.497 175.554 174.990 0.112 0.000 1.720 286 C CA 1.210 60.277 59.018 0.081 0.000 1.665 286 C CB -1.801 25.955 27.740 0.028 0.000 2.220 286 C HN 0.724 nan 8.230 nan 0.000 0.596 287 D N -0.115 120.461 120.400 0.294 0.000 3.078 287 D HA 0.358 4.999 4.640 0.002 0.000 0.363 287 D C -0.117 176.218 176.300 0.059 0.000 1.391 287 D CA -0.150 53.947 54.000 0.163 0.000 0.754 287 D CB -0.043 40.805 40.800 0.079 0.000 1.238 287 D HN 0.475 nan 8.370 nan 0.000 0.500 288 L N 1.922 123.084 121.223 -0.101 0.000 2.367 288 L HA 0.347 4.688 4.340 0.002 0.000 0.275 288 L C 0.465 177.135 176.870 -0.334 0.000 1.129 288 L CA 0.368 55.000 54.840 -0.346 0.000 0.839 288 L CB 0.523 42.405 42.059 -0.296 0.000 1.133 288 L HN 0.181 nan 8.230 nan 0.000 0.453 289 K N 2.291 122.429 120.400 -0.438 0.000 2.685 289 K HA 0.312 4.634 4.320 0.002 0.000 0.290 289 K C -2.895 173.461 176.600 -0.407 0.000 1.018 289 K CA -1.330 54.529 56.287 -0.714 0.000 0.860 289 K CB 1.122 33.216 32.500 -0.677 0.000 1.498 289 K HN -0.058 nan 8.250 nan 0.000 0.390 290 P HA -0.140 nan 4.420 nan 0.000 0.218 290 P C 0.386 177.647 177.300 -0.065 0.000 1.148 290 P CA 1.366 64.398 63.100 -0.114 0.000 0.822 290 P CB 0.153 31.893 31.700 0.067 0.000 0.784 291 E N -1.117 119.047 120.200 -0.060 0.000 2.338 291 E HA -0.091 4.261 4.350 0.002 0.000 0.197 291 E C 1.096 177.661 176.600 -0.058 0.000 1.007 291 E CA 0.720 57.105 56.400 -0.025 0.000 0.849 291 E CB -0.654 29.019 29.700 -0.046 0.000 0.774 291 E HN 0.236 nan 8.360 nan 0.000 0.506 292 N N -0.228 118.405 118.700 -0.111 0.000 2.230 292 N HA 0.153 4.894 4.740 0.002 0.000 0.202 292 N C -0.561 174.870 175.510 -0.131 0.000 1.119 292 N CA 0.154 53.134 53.050 -0.116 0.000 0.851 292 N CB 0.719 39.124 38.487 -0.136 0.000 0.990 292 N HN 0.137 nan 8.380 nan 0.000 0.497 293 I N 1.223 121.713 120.570 -0.133 0.000 2.362 293 I HA 0.286 4.457 4.170 0.002 0.000 0.289 293 I C -0.817 175.236 176.117 -0.106 0.000 0.994 293 I CA -0.726 60.496 61.300 -0.130 0.000 1.158 293 I CB 1.416 39.304 38.000 -0.188 0.000 1.315 293 I HN -0.326 nan 8.210 nan 0.000 0.451 294 L N 6.679 127.864 121.223 -0.063 0.000 2.346 294 L HA 0.524 4.865 4.340 0.002 0.000 0.274 294 L C -0.193 176.670 176.870 -0.012 0.000 1.007 294 L CA -0.391 54.428 54.840 -0.035 0.000 0.818 294 L CB 1.756 43.797 42.059 -0.029 0.000 1.284 294 L HN 0.410 nan 8.230 nan 0.000 0.424 295 L N 1.500 122.731 121.223 0.013 0.000 2.426 295 L HA 0.108 4.449 4.340 0.002 0.000 0.271 295 L C 0.896 177.795 176.870 0.047 0.000 1.169 295 L CA -0.358 54.517 54.840 0.059 0.000 0.836 295 L CB 0.845 42.965 42.059 0.101 0.000 1.112 295 L HN 0.822 nan 8.230 nan 0.000 0.465 296 C N 0.684 120.021 119.300 0.061 0.000 2.457 296 C HA -0.011 4.450 4.460 0.002 0.000 0.278 296 C C 1.084 176.093 174.990 0.032 0.000 1.309 296 C CA 0.257 59.300 59.018 0.042 0.000 1.735 296 C CB -0.959 26.808 27.740 0.045 0.000 1.992 296 C HN 0.840 nan 8.230 nan 0.000 0.493 297 N N 0.077 118.806 118.700 0.049 0.000 2.310 297 N HA 0.199 4.940 4.740 0.002 0.000 0.292 297 N C -2.416 173.138 175.510 0.074 0.000 1.049 297 N CA -1.318 51.759 53.050 0.044 0.000 0.849 297 N CB 2.192 40.702 38.487 0.038 0.000 1.532 297 N HN -0.069 nan 8.380 nan 0.000 0.479 298 P HA -0.028 nan 4.420 nan 0.000 0.226 298 P C 0.350 177.713 177.300 0.105 0.000 1.153 298 P CA 0.940 64.129 63.100 0.150 0.000 0.777 298 P CB 0.483 32.309 31.700 0.210 0.000 0.794 299 K N -0.404 120.038 120.400 0.071 0.000 2.372 299 K HA 0.217 4.538 4.320 0.002 0.000 0.200 299 K C 0.840 177.468 176.600 0.047 0.000 1.022 299 K CA 0.034 56.350 56.287 0.049 0.000 1.125 299 K CB 1.021 33.540 32.500 0.031 0.000 0.855 299 K HN 0.253 nan 8.250 nan 0.000 0.524 300 R N -0.608 119.932 120.500 0.067 0.000 2.867 300 R HA 0.187 4.528 4.340 0.002 0.000 0.268 300 R C 0.879 177.244 176.300 0.108 0.000 1.014 300 R CA -0.257 55.881 56.100 0.064 0.000 0.946 300 R CB 1.366 31.696 30.300 0.051 0.000 1.208 300 R HN -0.043 nan 8.270 nan 0.000 0.477 301 S N -0.449 115.306 115.700 0.092 0.000 2.558 301 S HA 0.138 4.610 4.470 0.002 0.000 0.217 301 S C 0.807 175.555 174.600 0.247 0.000 0.975 301 S CA -0.242 58.046 58.200 0.146 0.000 0.912 301 S CB 0.316 63.498 63.200 -0.030 0.000 0.776 301 S HN 0.624 nan 8.310 nan 0.000 0.526 302 A N 2.695 125.619 122.820 0.174 0.000 2.488 302 A HA 0.589 4.910 4.320 0.002 0.000 0.249 302 A C 0.321 178.025 177.584 0.201 0.000 1.083 302 A CA -0.627 51.522 52.037 0.187 0.000 0.768 302 A CB -0.349 18.720 19.000 0.114 0.000 1.017 302 A HN 0.800 nan 8.150 nan 0.000 0.496 303 I N -1.084 119.626 120.570 0.233 0.000 2.892 303 I HA 0.783 4.955 4.170 0.002 0.000 0.306 303 I C -0.642 175.591 176.117 0.193 0.000 1.078 303 I CA -1.080 60.315 61.300 0.158 0.000 1.032 303 I CB 2.350 40.397 38.000 0.079 0.000 1.229 303 I HN 0.493 nan 8.210 nan 0.000 0.435 304 K N 4.035 124.506 120.400 0.120 0.000 2.469 304 K HA 0.602 4.923 4.320 0.002 0.000 0.254 304 K C -1.316 175.338 176.600 0.090 0.000 0.939 304 K CA -0.777 55.596 56.287 0.143 0.000 0.812 304 K CB 3.120 35.691 32.500 0.118 0.000 1.301 304 K HN 0.564 nan 8.250 nan 0.000 0.433 305 I N 3.081 123.738 120.570 0.145 0.000 2.342 305 I HA 0.175 4.346 4.170 0.002 0.000 0.291 305 I C 0.472 176.705 176.117 0.193 0.000 1.010 305 I CA -0.733 60.638 61.300 0.117 0.000 1.308 305 I CB 1.059 39.156 38.000 0.162 0.000 1.400 305 I HN 0.340 nan 8.210 nan 0.000 0.488 306 V N 1.810 121.764 119.914 0.067 0.000 3.204 306 V HA 0.634 4.755 4.120 0.002 0.000 0.316 306 V C -0.290 175.816 176.094 0.020 0.000 1.160 306 V CA -0.692 61.631 62.300 0.039 0.000 1.044 306 V CB 1.635 33.377 31.823 -0.135 0.000 1.136 306 V HN 0.857 nan 8.190 nan 0.000 0.455 307 D N -0.525 119.859 120.400 -0.028 0.000 3.241 307 D HA -0.210 4.431 4.640 0.002 0.000 0.248 307 D C -0.479 175.602 176.300 -0.364 0.000 1.093 307 D CA 0.779 54.703 54.000 -0.127 0.000 0.940 307 D CB -1.470 39.260 40.800 -0.117 0.000 0.980 307 D HN 0.648 nan 8.370 nan 0.000 0.421 308 F N -0.079 119.735 119.950 -0.227 0.000 2.663 308 F HA 0.340 4.868 4.527 0.002 0.000 0.299 308 F C 2.329 177.961 175.800 -0.281 0.000 1.143 308 F CA 0.190 58.002 58.000 -0.313 0.000 1.387 308 F CB 0.472 39.387 39.000 -0.142 0.000 1.019 308 F HN 0.365 nan 8.300 nan 0.000 0.523 309 G N -0.699 107.920 108.800 -0.303 0.000 2.498 309 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 309 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 309 G C 1.395 176.138 174.900 -0.262 0.000 1.119 309 G CA 0.830 45.597 45.100 -0.554 0.000 0.766 309 G HN 0.346 nan 8.290 nan 0.000 0.552 310 S N -0.139 115.475 115.700 -0.143 0.000 2.629 310 S HA 0.285 4.757 4.470 0.002 0.000 0.236 310 S C 0.782 175.420 174.600 0.063 0.000 1.010 310 S CA -0.460 57.764 58.200 0.040 0.000 0.981 310 S CB 0.773 63.984 63.200 0.019 0.000 0.919 310 S HN 0.200 nan 8.310 nan 0.000 0.514 311 S N 2.268 117.966 115.700 -0.003 0.000 2.585 311 S HA 0.444 4.915 4.470 0.002 0.000 0.273 311 S C 0.466 175.140 174.600 0.124 0.000 1.339 311 S CA -0.546 57.686 58.200 0.053 0.000 1.028 311 S CB 0.385 63.658 63.200 0.122 0.000 0.906 311 S HN 0.700 nan 8.310 nan 0.000 0.528 312 C N 1.271 120.653 119.300 0.138 0.000 3.213 312 C HA 0.677 5.139 4.460 0.002 0.000 0.319 312 C C -0.846 174.200 174.990 0.093 0.000 1.386 312 C CA -1.129 57.956 59.018 0.112 0.000 1.494 312 C CB 0.478 28.287 27.740 0.115 0.000 1.905 312 C HN 0.797 nan 8.230 nan 0.000 0.456 313 Q N 0.535 120.367 119.800 0.053 0.000 2.227 313 Q HA 0.512 4.853 4.340 0.002 0.000 0.245 313 Q C -0.529 175.484 176.000 0.023 0.000 0.926 313 Q CA -0.691 55.131 55.803 0.033 0.000 0.895 313 Q CB 1.384 30.127 28.738 0.007 0.000 1.230 313 Q HN 0.649 nan 8.270 nan 0.000 0.450 314 L N 1.438 122.671 121.223 0.017 0.000 2.559 314 L HA 0.014 4.355 4.340 0.002 0.000 0.282 314 L C 1.111 177.965 176.870 -0.027 0.000 1.232 314 L CA 2.344 57.182 54.840 -0.004 0.000 0.885 314 L CB -0.180 41.880 42.059 0.001 0.000 1.131 314 L HN 0.930 nan 8.230 nan 0.000 0.498 315 G N 3.113 111.881 108.800 -0.055 0.000 2.162 315 G HA2 -0.300 3.661 3.960 0.002 0.000 0.260 315 G HA3 -0.300 3.661 3.960 0.002 0.000 0.260 315 G C 0.546 175.414 174.900 -0.054 0.000 0.976 315 G CA 0.548 45.614 45.100 -0.057 0.000 0.655 315 G HN 0.645 nan 8.290 nan 0.000 0.533 316 Q N -0.487 119.283 119.800 -0.051 0.000 2.144 316 Q HA 0.231 4.572 4.340 0.002 0.000 0.305 316 Q C 0.577 176.543 176.000 -0.057 0.000 0.876 316 Q CA -0.465 55.309 55.803 -0.048 0.000 1.130 316 Q CB 0.754 29.476 28.738 -0.027 0.000 1.267 316 Q HN 0.497 nan 8.270 nan 0.000 0.433 317 R N 1.073 121.519 120.500 -0.089 0.000 2.438 317 R HA 0.234 4.575 4.340 0.002 0.000 0.287 317 R C 1.306 177.539 176.300 -0.112 0.000 1.077 317 R CA 0.393 56.438 56.100 -0.091 0.000 1.034 317 R CB 0.593 30.743 30.300 -0.250 0.000 0.993 317 R HN 0.373 nan 8.270 nan 0.000 0.459 318 I N -2.331 118.154 120.570 -0.141 0.000 4.774 318 I HA 0.256 4.427 4.170 0.002 0.000 0.330 318 I C -0.585 175.307 176.117 -0.374 0.000 1.287 318 I CA -0.334 60.776 61.300 -0.318 0.000 1.311 318 I CB 0.530 38.230 38.000 -0.500 0.000 1.315 318 I HN 0.290 nan 8.210 nan 0.000 0.459 319 Y N 1.979 122.353 120.300 0.123 0.000 2.528 319 Y HA 0.718 5.269 4.550 0.002 0.000 0.335 319 Y C 0.285 176.294 175.900 0.181 0.000 1.093 319 Y CA -0.745 57.423 58.100 0.113 0.000 1.134 319 Y CB 0.988 39.499 38.460 0.085 0.000 1.253 319 Y HN 0.048 nan 8.280 nan 0.000 0.478 323 Q N 0.468 120.255 119.800 -0.022 0.000 3.242 323 Q HA -0.053 4.288 4.340 0.002 0.000 0.024 323 Q C -0.829 175.208 176.000 0.062 0.000 1.714 323 Q CA 0.441 56.265 55.803 0.034 0.000 0.238 323 Q CB -0.624 28.136 28.738 0.038 0.000 0.593 323 Q HN 0.798 nan 8.270 nan 0.000 0.322 324 S N 0.569 116.340 115.700 0.119 0.000 2.562 324 S HA 0.054 4.525 4.470 0.002 0.000 0.281 324 S C 1.241 175.917 174.600 0.127 0.000 1.333 324 S CA 0.003 58.273 58.200 0.117 0.000 1.052 324 S CB 1.113 64.430 63.200 0.196 0.000 0.884 324 S HN 0.552 nan 8.310 nan 0.000 0.506 325 R N 1.805 122.317 120.500 0.020 0.000 2.096 325 R HA -0.137 4.204 4.340 0.002 0.000 0.240 325 R C 1.275 177.674 176.300 0.165 0.000 1.139 325 R CA 1.795 57.932 56.100 0.063 0.000 0.952 325 R CB -0.303 30.022 30.300 0.042 0.000 0.854 325 R HN 0.641 nan 8.270 nan 0.000 0.436 326 F N -0.415 119.446 119.950 -0.148 0.000 2.269 326 F HA -0.138 4.391 4.527 0.002 0.000 0.301 326 F C 1.271 176.804 175.800 -0.444 0.000 1.082 326 F CA 0.791 58.558 58.000 -0.388 0.000 1.360 326 F CB -0.673 37.869 39.000 -0.764 0.000 1.041 326 F HN 0.098 nan 8.300 nan 0.000 0.512 327 Y N -0.837 119.676 120.300 0.355 0.000 2.524 327 Y HA 0.245 4.796 4.550 0.002 0.000 0.266 327 Y C 1.127 177.232 175.900 0.343 0.000 1.180 327 Y CA -0.736 57.558 58.100 0.324 0.000 1.244 327 Y CB -0.341 38.237 38.460 0.196 0.000 1.125 327 Y HN -0.204 nan 8.280 nan 0.000 0.524 328 R N 1.826 122.501 120.500 0.290 0.000 2.390 328 R HA 0.310 4.651 4.340 0.002 0.000 0.291 328 R C 0.280 176.506 176.300 -0.124 0.000 1.070 328 R CA -0.064 56.097 56.100 0.101 0.000 1.014 328 R CB 0.613 30.930 30.300 0.029 0.000 1.007 328 R HN 0.249 nan 8.270 nan 0.000 0.466 329 S N 3.900 119.384 115.700 -0.359 0.000 2.632 329 S HA 0.282 4.753 4.470 0.002 0.000 0.271 329 S C -1.940 172.230 174.600 -0.716 0.000 1.260 329 S CA -1.319 56.309 58.200 -0.953 0.000 1.010 329 S CB 1.622 64.478 63.200 -0.573 0.000 0.965 329 S HN 0.507 nan 8.310 nan 0.000 0.534 330 P HA -0.139 nan 4.420 nan 0.000 0.218 330 P C 1.557 178.684 177.300 -0.288 0.000 1.149 330 P CA 1.154 63.957 63.100 -0.494 0.000 0.817 330 P CB -0.056 31.418 31.700 -0.378 0.000 0.785 331 E N -0.133 119.919 120.200 -0.247 0.000 2.150 331 E HA -0.091 4.260 4.350 0.002 0.000 0.193 331 E C 1.845 178.414 176.600 -0.052 0.000 0.985 331 E CA 1.234 57.571 56.400 -0.107 0.000 0.814 331 E CB -1.391 28.287 29.700 -0.037 0.000 0.752 331 E HN 0.104 nan 8.360 nan 0.000 0.466 332 V N 1.839 121.690 119.914 -0.105 0.000 2.379 332 V HA -0.195 3.926 4.120 0.002 0.000 0.245 332 V C 2.707 178.778 176.094 -0.038 0.000 1.044 332 V CA 1.239 63.494 62.300 -0.075 0.000 1.036 332 V CB -0.582 31.141 31.823 -0.166 0.000 0.664 332 V HN 0.138 nan 8.190 nan 0.000 0.453 333 L N -0.510 120.662 121.223 -0.085 0.000 2.043 333 L HA -0.224 4.118 4.340 0.002 0.000 0.212 333 L C 2.174 179.124 176.870 0.132 0.000 1.075 333 L CA 1.657 56.489 54.840 -0.012 0.000 0.752 333 L CB -0.474 41.466 42.059 -0.199 0.000 0.891 333 L HN 0.301 nan 8.230 nan 0.000 0.432 334 L N -0.522 120.738 121.223 0.062 0.000 2.599 334 L HA 0.120 4.461 4.340 0.002 0.000 0.230 334 L C 1.366 178.284 176.870 0.080 0.000 1.141 334 L CA 0.426 55.337 54.840 0.118 0.000 0.877 334 L CB -0.424 41.641 42.059 0.010 0.000 1.009 334 L HN 0.473 nan 8.230 nan 0.000 0.447 335 G N 0.282 109.125 108.800 0.072 0.000 2.198 335 G HA2 -0.304 3.658 3.960 0.002 0.000 0.260 335 G HA3 -0.304 3.658 3.960 0.002 0.000 0.260 335 G C 0.199 175.140 174.900 0.069 0.000 1.025 335 G CA 0.211 45.355 45.100 0.072 0.000 0.769 335 G HN 0.273 nan 8.290 nan 0.000 0.507 336 M N -0.159 119.481 119.600 0.067 0.000 2.494 336 M HA 0.447 4.928 4.480 0.002 0.000 0.300 336 M C -1.923 174.432 176.300 0.092 0.000 1.189 336 M CA -2.048 53.283 55.300 0.051 0.000 0.982 336 M CB 0.590 33.200 32.600 0.016 0.000 1.534 336 M HN -0.093 nan 8.290 nan 0.000 0.488 337 P HA 0.078 nan 4.420 nan 0.000 0.269 337 P C -1.790 175.534 177.300 0.039 0.000 1.215 337 P CA 0.192 63.271 63.100 -0.034 0.000 0.780 337 P CB 0.144 31.807 31.700 -0.062 0.000 0.898 338 Y N -0.699 119.607 120.300 0.010 0.000 2.581 338 Y HA 0.773 5.324 4.550 0.002 0.000 0.345 338 Y C -0.679 175.237 175.900 0.028 0.000 1.036 338 Y CA -1.306 56.803 58.100 0.016 0.000 1.042 338 Y CB 1.264 39.734 38.460 0.016 0.000 1.289 338 Y HN 0.407 nan 8.280 nan 0.000 0.471 339 D N 0.982 121.529 120.400 0.246 0.000 2.904 339 D HA 0.231 4.872 4.640 0.002 0.000 0.290 339 D C 0.175 176.597 176.300 0.204 0.000 1.180 339 D CA -0.691 53.409 54.000 0.166 0.000 1.065 339 D CB 0.368 41.218 40.800 0.083 0.000 1.386 339 D HN 0.460 nan 8.370 nan 0.000 0.599 340 L N 0.258 121.569 121.223 0.147 0.000 2.353 340 L HA 0.129 4.470 4.340 0.002 0.000 0.220 340 L C 2.414 179.373 176.870 0.149 0.000 1.133 340 L CA 1.701 56.627 54.840 0.144 0.000 0.798 340 L CB -1.054 41.072 42.059 0.112 0.000 0.922 340 L HN 0.637 nan 8.230 nan 0.000 0.445 341 A N 0.324 123.233 122.820 0.148 0.000 2.070 341 A HA -0.192 4.129 4.320 0.002 0.000 0.220 341 A C 2.235 179.927 177.584 0.181 0.000 1.159 341 A CA 1.633 53.765 52.037 0.159 0.000 0.656 341 A CB -0.933 18.156 19.000 0.148 0.000 0.800 341 A HN 0.594 nan 8.150 nan 0.000 0.453 342 I N -2.700 117.969 120.570 0.165 0.000 2.361 342 I HA -0.208 3.963 4.170 0.002 0.000 0.251 342 I C 1.260 177.493 176.117 0.192 0.000 1.133 342 I CA 2.125 63.514 61.300 0.149 0.000 1.413 342 I CB -0.494 37.534 38.000 0.046 0.000 1.073 342 I HN 0.019 nan 8.210 nan 0.000 0.424 343 D N 1.037 121.536 120.400 0.164 0.000 2.178 343 D HA -0.148 4.493 4.640 0.002 0.000 0.202 343 D C 2.018 178.403 176.300 0.143 0.000 0.974 343 D CA 1.382 55.465 54.000 0.138 0.000 0.841 343 D CB -0.122 40.748 40.800 0.116 0.000 0.953 343 D HN 0.415 nan 8.370 nan 0.000 0.478 344 M N -0.263 119.435 119.600 0.163 0.000 2.254 344 M HA -0.052 4.429 4.480 0.002 0.000 0.265 344 M C 1.789 178.180 176.300 0.151 0.000 1.066 344 M CA 0.971 56.354 55.300 0.138 0.000 1.123 344 M CB -0.273 32.411 32.600 0.141 0.000 1.388 344 M HN 0.166 nan 8.290 nan 0.000 0.425 345 W N 0.447 121.780 121.300 0.056 0.000 2.333 345 W HA -0.199 4.462 4.660 0.002 0.000 0.316 345 W C 1.925 178.499 176.519 0.092 0.000 1.215 345 W CA 2.094 59.475 57.345 0.060 0.000 1.278 345 W CB -1.021 28.472 29.460 0.055 0.000 1.154 345 W HN 0.253 nan 8.180 nan 0.000 0.486 346 S N 1.425 117.337 115.700 0.354 0.000 2.365 346 S HA -0.261 4.210 4.470 0.002 0.000 0.225 346 S C 1.741 176.405 174.600 0.108 0.000 1.039 346 S CA 1.694 60.062 58.200 0.279 0.000 1.033 346 S CB -1.047 62.283 63.200 0.217 0.000 0.887 346 S HN 0.273 nan 8.310 nan 0.000 0.447 347 L N 2.227 123.480 121.223 0.050 0.000 2.042 347 L HA -0.051 4.291 4.340 0.002 0.000 0.210 347 L C 2.296 179.153 176.870 -0.021 0.000 1.076 347 L CA 2.126 56.973 54.840 0.011 0.000 0.749 347 L CB -1.417 40.656 42.059 0.024 0.000 0.893 347 L HN 0.315 nan 8.230 nan 0.000 0.432 348 G N -1.404 107.335 108.800 -0.102 0.000 2.440 348 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 348 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 348 G C 1.591 176.365 174.900 -0.210 0.000 1.154 348 G CA 1.071 46.043 45.100 -0.213 0.000 0.767 348 G HN 0.554 nan 8.290 nan 0.000 0.552 349 C N 0.211 119.405 119.300 -0.177 0.000 2.446 349 C HA 0.089 4.550 4.460 0.002 0.000 0.277 349 C C 2.824 177.869 174.990 0.092 0.000 1.275 349 C CA 0.369 59.340 59.018 -0.079 0.000 1.727 349 C CB -0.985 26.811 27.740 0.095 0.000 2.010 349 C HN 0.468 nan 8.230 nan 0.000 0.486 350 I N 0.682 121.338 120.570 0.144 0.000 2.226 350 I HA -0.203 3.968 4.170 0.002 0.000 0.245 350 I C 2.377 178.571 176.117 0.127 0.000 1.100 350 I CA 1.518 62.899 61.300 0.134 0.000 1.374 350 I CB -0.335 37.670 38.000 0.007 0.000 1.057 350 I HN 0.325 nan 8.210 nan 0.000 0.413 351 L N -0.383 120.905 121.223 0.108 0.000 2.093 351 L HA -0.165 4.176 4.340 0.002 0.000 0.208 351 L C 2.548 179.584 176.870 0.277 0.000 1.085 351 L CA 0.829 55.794 54.840 0.208 0.000 0.755 351 L CB -0.549 41.642 42.059 0.221 0.000 0.904 351 L HN 0.082 nan 8.230 nan 0.000 0.435 352 V N 0.041 120.039 119.914 0.140 0.000 2.343 352 V HA -0.301 3.820 4.120 0.002 0.000 0.247 352 V C 2.481 178.668 176.094 0.156 0.000 1.051 352 V CA 2.047 64.433 62.300 0.144 0.000 1.036 352 V CB -0.466 31.312 31.823 -0.074 0.000 0.654 352 V HN 0.513 nan 8.190 nan 0.000 0.451 353 E N -0.295 119.978 120.200 0.121 0.000 2.085 353 E HA -0.260 4.092 4.350 0.002 0.000 0.194 353 E C 2.251 178.959 176.600 0.181 0.000 0.994 353 E CA 1.511 57.998 56.400 0.145 0.000 0.801 353 E CB -0.085 29.739 29.700 0.206 0.000 0.743 353 E HN 0.350 nan 8.360 nan 0.000 0.453 354 M N -0.109 119.615 119.600 0.207 0.000 2.279 354 M HA -0.118 4.364 4.480 0.002 0.000 0.264 354 M C 1.993 178.434 176.300 0.235 0.000 1.062 354 M CA 1.496 56.926 55.300 0.217 0.000 1.099 354 M CB -0.966 31.789 32.600 0.258 0.000 1.394 354 M HN 0.257 nan 8.290 nan 0.000 0.426 355 H N 0.012 119.165 119.070 0.138 0.000 2.465 355 H HA 0.020 4.577 4.556 0.002 0.000 0.289 355 H C 1.922 177.312 175.328 0.104 0.000 1.022 355 H CA 2.005 58.117 56.048 0.106 0.000 1.340 355 H CB 0.290 30.099 29.762 0.078 0.000 1.437 355 H HN 0.394 nan 8.280 nan 0.000 0.539 356 T N -4.015 110.570 114.554 0.052 0.000 3.051 356 T HA 0.210 4.561 4.350 0.002 0.000 0.255 356 T C 1.813 176.520 174.700 0.012 0.000 1.085 356 T CA 0.696 62.781 62.100 -0.026 0.000 1.109 356 T CB -0.042 68.832 68.868 0.010 0.000 0.921 356 T HN 0.488 nan 8.240 nan 0.000 0.488 357 G N 0.864 109.713 108.800 0.081 0.000 2.175 357 G HA2 -0.218 3.744 3.960 0.002 0.000 0.244 357 G HA3 -0.218 3.744 3.960 0.002 0.000 0.244 357 G C -0.171 174.848 174.900 0.198 0.000 0.982 357 G CA 0.240 45.440 45.100 0.167 0.000 0.641 357 G HN 0.912 nan 8.290 nan 0.000 0.527 358 E N 0.422 120.685 120.200 0.106 0.000 2.308 358 E HA 0.553 4.905 4.350 0.002 0.000 0.275 358 E C -2.923 173.681 176.600 0.005 0.000 0.890 358 E CA -2.347 54.075 56.400 0.035 0.000 0.754 358 E CB 2.289 31.976 29.700 -0.022 0.000 1.207 358 E HN 0.033 nan 8.360 nan 0.000 0.426 359 P HA -0.029 nan 4.420 nan 0.000 0.268 359 P C 0.354 177.503 177.300 -0.253 0.000 1.204 359 P CA -0.236 62.792 63.100 -0.118 0.000 0.768 359 P CB 0.588 32.111 31.700 -0.294 0.000 0.842 360 L N 3.861 124.889 121.223 -0.324 0.000 2.027 360 L HA 0.075 4.416 4.340 0.002 0.000 0.206 360 L C 0.320 176.826 176.870 -0.608 0.000 1.074 360 L CA 1.940 56.449 54.840 -0.551 0.000 0.745 360 L CB -0.638 40.916 42.059 -0.842 0.000 0.898 360 L HN 0.185 nan 8.230 nan 0.000 0.433 361 F N -0.078 119.729 119.950 -0.239 0.000 2.443 361 F HA 0.358 4.886 4.527 0.002 0.000 0.369 361 F C 0.531 176.044 175.800 -0.478 0.000 1.090 361 F CA -1.042 56.815 58.000 -0.238 0.000 1.129 361 F CB 0.359 39.302 39.000 -0.095 0.000 1.367 361 F HN -0.011 nan 8.300 nan 0.000 0.465 362 S N 0.540 115.976 115.700 -0.440 0.000 3.208 362 S HA 0.498 4.970 4.470 0.002 0.000 0.195 362 S C 0.527 174.905 174.600 -0.369 0.000 1.394 362 S CA -0.687 56.865 58.200 -1.081 0.000 1.127 362 S CB 0.022 62.666 63.200 -0.925 0.000 1.282 362 S HN 0.639 nan 8.310 nan 0.000 0.513 363 G N 0.513 109.295 108.800 -0.030 0.000 2.441 363 G HA2 0.484 4.445 3.960 0.002 0.000 0.243 363 G HA3 0.484 4.445 3.960 0.002 0.000 0.243 363 G C 0.856 175.916 174.900 0.267 0.000 1.281 363 G CA -0.366 44.820 45.100 0.143 0.000 0.854 363 G HN 0.723 nan 8.290 nan 0.000 0.560 364 A N 2.090 125.019 122.820 0.182 0.000 2.123 364 A HA 0.265 4.586 4.320 0.002 0.000 0.214 364 A C 1.098 178.756 177.584 0.123 0.000 1.152 364 A CA 1.174 53.308 52.037 0.162 0.000 0.728 364 A CB -0.348 18.720 19.000 0.113 0.000 0.814 364 A HN 0.939 nan 8.150 nan 0.000 0.464 365 N N -3.029 115.743 118.700 0.120 0.000 3.308 365 N HA 0.124 4.865 4.740 0.002 0.000 0.276 365 N C -0.046 175.528 175.510 0.105 0.000 1.533 365 N CA -0.266 52.841 53.050 0.095 0.000 0.878 365 N CB 0.023 38.556 38.487 0.077 0.000 1.566 365 N HN -0.082 nan 8.380 nan 0.000 0.546 366 E N -0.416 119.852 120.200 0.113 0.000 2.077 366 E HA -0.099 4.252 4.350 0.002 0.000 0.193 366 E C 1.326 178.076 176.600 0.251 0.000 0.989 366 E CA 1.574 58.074 56.400 0.167 0.000 0.800 366 E CB -0.129 29.703 29.700 0.219 0.000 0.746 366 E HN 0.371 nan 8.360 nan 0.000 0.452 367 V N 1.695 121.767 119.914 0.263 0.000 2.287 367 V HA -0.274 3.847 4.120 0.002 0.000 0.248 367 V C 2.119 178.256 176.094 0.072 0.000 1.053 367 V CA 2.247 64.704 62.300 0.262 0.000 1.027 367 V CB -0.484 31.418 31.823 0.132 0.000 0.646 367 V HN 0.260 nan 8.190 nan 0.000 0.447 368 D N -0.853 119.599 120.400 0.087 0.000 2.183 368 D HA -0.186 4.456 4.640 0.002 0.000 0.203 368 D C 2.138 178.429 176.300 -0.016 0.000 0.969 368 D CA 1.120 55.175 54.000 0.091 0.000 0.842 368 D CB -0.045 40.859 40.800 0.172 0.000 0.957 368 D HN 0.409 nan 8.370 nan 0.000 0.484 369 Q N -0.536 119.257 119.800 -0.012 0.000 2.079 369 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 369 Q C 1.964 177.831 176.000 -0.222 0.000 0.974 369 Q CA 1.387 57.154 55.803 -0.059 0.000 0.840 369 Q CB -0.337 28.398 28.738 -0.005 0.000 0.898 369 Q HN 0.325 nan 8.270 nan 0.000 0.430 370 M N 0.025 119.418 119.600 -0.346 0.000 2.200 370 M HA -0.061 4.420 4.480 0.002 0.000 0.265 370 M C 1.350 177.397 176.300 -0.421 0.000 1.066 370 M CA 1.555 56.538 55.300 -0.529 0.000 1.127 370 M CB -0.299 31.640 32.600 -1.102 0.000 1.379 370 M HN 0.233 nan 8.290 nan 0.000 0.420 371 N N 0.085 118.509 118.700 -0.460 0.000 2.166 371 N HA -0.175 4.566 4.740 0.002 0.000 0.186 371 N C 1.620 176.840 175.510 -0.483 0.000 1.019 371 N CA 1.414 54.068 53.050 -0.660 0.000 0.856 371 N CB -0.164 37.480 38.487 -1.404 0.000 0.993 371 N HN 0.477 nan 8.380 nan 0.000 0.426 372 K N 0.770 120.992 120.400 -0.296 0.000 2.097 372 K HA 0.028 4.349 4.320 0.002 0.000 0.205 372 K C 2.087 178.613 176.600 -0.123 0.000 1.050 372 K CA 0.651 56.902 56.287 -0.060 0.000 0.938 372 K CB 0.002 32.545 32.500 0.073 0.000 0.718 372 K HN 0.128 nan 8.250 nan 0.000 0.442 373 I N 0.375 120.678 120.570 -0.445 0.000 2.315 373 I HA -0.251 3.920 4.170 0.002 0.000 0.248 373 I C 2.013 178.006 176.117 -0.207 0.000 1.117 373 I CA 0.905 61.761 61.300 -0.740 0.000 1.404 373 I CB -0.082 37.538 38.000 -0.633 0.000 1.071 373 I HN -0.057 nan 8.210 nan 0.000 0.419 374 V N 0.562 120.420 119.914 -0.094 0.000 2.515 374 V HA -0.234 3.887 4.120 0.002 0.000 0.250 374 V C 2.286 178.414 176.094 0.056 0.000 1.058 374 V CA 1.647 63.972 62.300 0.043 0.000 1.064 374 V CB -0.570 31.273 31.823 0.034 0.000 0.675 374 V HN 0.425 nan 8.190 nan 0.000 0.461 375 E N -0.264 119.957 120.200 0.036 0.000 2.118 375 E HA -0.191 4.160 4.350 0.002 0.000 0.195 375 E C 2.157 178.822 176.600 0.108 0.000 0.992 375 E CA 1.638 58.091 56.400 0.089 0.000 0.804 375 E CB -0.080 29.693 29.700 0.123 0.000 0.741 375 E HN 0.492 nan 8.360 nan 0.000 0.458 376 V N 0.344 120.343 119.914 0.142 0.000 2.575 376 V HA -0.081 4.040 4.120 0.002 0.000 0.242 376 V C 1.861 178.017 176.094 0.104 0.000 1.045 376 V CA 1.019 63.410 62.300 0.152 0.000 1.065 376 V CB 0.020 32.011 31.823 0.279 0.000 0.717 376 V HN 0.210 nan 8.190 nan 0.000 0.467 377 L N -0.458 120.822 121.223 0.094 0.000 2.664 377 L HA 0.560 4.901 4.340 0.002 0.000 0.233 377 L C 1.088 178.079 176.870 0.202 0.000 1.113 377 L CA 0.589 55.476 54.840 0.078 0.000 0.896 377 L CB 0.082 42.059 42.059 -0.137 0.000 1.163 377 L HN 0.503 nan 8.230 nan 0.000 0.497 378 G N 0.961 109.870 108.800 0.182 0.000 2.728 378 G HA2 -0.185 3.776 3.960 0.002 0.000 0.294 378 G HA3 -0.185 3.776 3.960 0.002 0.000 0.294 378 G C -0.372 174.614 174.900 0.144 0.000 1.342 378 G CA -0.926 44.265 45.100 0.152 0.000 0.866 378 G HN -0.089 nan 8.290 nan 0.000 0.534 379 I N 1.803 122.388 120.570 0.025 0.000 2.648 379 I HA 0.193 4.364 4.170 0.002 0.000 0.284 379 I C -1.468 174.405 176.117 -0.406 0.000 1.153 379 I CA -1.083 60.129 61.300 -0.147 0.000 1.426 379 I CB 0.399 38.335 38.000 -0.107 0.000 1.381 379 I HN 0.240 nan 8.210 nan 0.000 0.571 380 P HA 0.216 nan 4.420 nan 0.000 0.272 380 P C -2.474 174.391 177.300 -0.725 0.000 1.223 380 P CA -1.026 61.358 63.100 -1.193 0.000 0.784 380 P CB -0.199 30.679 31.700 -1.370 0.000 0.923 381 P HA 0.032 nan 4.420 nan 0.000 0.269 381 P C 0.536 177.618 177.300 -0.365 0.000 1.209 381 P CA 0.042 62.956 63.100 -0.310 0.000 0.776 381 P CB 0.364 31.969 31.700 -0.158 0.000 0.876 382 A N 3.143 125.895 122.820 -0.113 0.000 1.927 382 A HA -0.276 4.045 4.320 0.002 0.000 0.220 382 A C 1.993 179.559 177.584 -0.031 0.000 1.185 382 A CA 2.125 54.179 52.037 0.029 0.000 0.639 382 A CB -1.867 17.259 19.000 0.210 0.000 0.820 382 A HN 0.825 nan 8.150 nan 0.000 0.451 383 H N -1.013 118.030 119.070 -0.045 0.000 2.456 383 H HA -0.009 4.548 4.556 0.002 0.000 0.296 383 H C 1.905 177.182 175.328 -0.085 0.000 1.079 383 H CA 1.477 57.504 56.048 -0.036 0.000 1.322 383 H CB -0.525 29.224 29.762 -0.022 0.000 1.388 383 H HN 0.518 nan 8.280 nan 0.000 0.538 384 I N 0.838 121.012 120.570 -0.661 0.000 2.235 384 I HA -0.188 3.983 4.170 0.002 0.000 0.241 384 I C 2.741 178.606 176.117 -0.419 0.000 1.085 384 I CA 0.547 61.553 61.300 -0.491 0.000 1.378 384 I CB -0.130 37.535 38.000 -0.559 0.000 1.076 384 I HN 0.105 nan 8.210 nan 0.000 0.415 385 L N 0.375 121.221 121.223 -0.629 0.000 2.131 385 L HA -0.237 4.105 4.340 0.002 0.000 0.210 385 L C 1.922 178.500 176.870 -0.487 0.000 1.092 385 L CA 1.118 55.428 54.840 -0.883 0.000 0.759 385 L CB -0.720 40.196 42.059 -1.905 0.000 0.903 385 L HN 0.283 nan 8.230 nan 0.000 0.435 386 D N -0.394 119.942 120.400 -0.108 0.000 2.263 386 D HA -0.147 4.494 4.640 0.002 0.000 0.208 386 D C 1.898 178.243 176.300 0.075 0.000 0.971 386 D CA 0.976 55.085 54.000 0.181 0.000 0.867 386 D CB 0.064 40.981 40.800 0.194 0.000 0.929 386 D HN 0.303 nan 8.370 nan 0.000 0.492 387 Q N -0.596 119.195 119.800 -0.016 0.000 2.219 387 Q HA 0.321 4.662 4.340 0.002 0.000 0.209 387 Q C -0.205 175.778 176.000 -0.027 0.000 0.854 387 Q CA -0.121 55.679 55.803 -0.005 0.000 0.960 387 Q CB 0.987 29.722 28.738 -0.006 0.000 1.116 387 Q HN 0.069 nan 8.270 nan 0.000 0.500 388 A N 1.953 124.734 122.820 -0.065 0.000 2.252 388 A HA 0.478 4.799 4.320 0.002 0.000 0.309 388 A C -1.655 175.927 177.584 -0.004 0.000 1.285 388 A CA -1.237 50.765 52.037 -0.058 0.000 0.900 388 A CB 0.644 19.569 19.000 -0.125 0.000 1.157 388 A HN -0.077 nan 8.150 nan 0.000 0.536 389 P HA -0.110 nan 4.420 nan 0.000 0.218 389 P C 0.620 177.935 177.300 0.025 0.000 1.148 389 P CA 1.394 64.509 63.100 0.025 0.000 0.822 389 P CB 0.205 31.919 31.700 0.022 0.000 0.784 390 K N -1.055 119.363 120.400 0.031 0.000 2.437 390 K HA 0.333 4.654 4.320 0.002 0.000 0.205 390 K C 1.625 178.252 176.600 0.046 0.000 1.026 390 K CA -0.026 56.266 56.287 0.009 0.000 1.153 390 K CB 0.014 32.524 32.500 0.017 0.000 0.863 390 K HN -0.046 nan 8.250 nan 0.000 0.502 391 A N 1.675 124.541 122.820 0.078 0.000 1.927 391 A HA -0.220 4.101 4.320 0.002 0.000 0.220 391 A C 1.937 179.650 177.584 0.216 0.000 1.185 391 A CA 1.462 53.575 52.037 0.126 0.000 0.639 391 A CB -0.247 18.679 19.000 -0.123 0.000 0.820 391 A HN 0.288 nan 8.150 nan 0.000 0.451 392 R N -0.940 119.639 120.500 0.133 0.000 2.323 392 R HA 0.033 4.374 4.340 0.002 0.000 0.198 392 R C 1.970 178.220 176.300 -0.084 0.000 0.988 392 R CA 0.821 56.987 56.100 0.110 0.000 1.041 392 R CB -0.104 30.263 30.300 0.112 0.000 0.926 392 R HN 0.611 nan 8.270 nan 0.000 0.476 393 K N 0.146 120.367 120.400 -0.299 0.000 2.211 393 K HA -0.095 4.226 4.320 0.002 0.000 0.203 393 K C 0.547 176.710 176.600 -0.728 0.000 1.050 393 K CA 1.295 57.214 56.287 -0.613 0.000 0.945 393 K CB 0.227 32.119 32.500 -1.012 0.000 0.732 393 K HN 0.083 nan 8.250 nan 0.000 0.451 394 F N -1.590 118.211 119.950 -0.250 0.000 2.711 394 F HA 0.312 4.840 4.527 0.002 0.000 0.296 394 F C 0.225 175.598 175.800 -0.711 0.000 1.096 394 F CA -0.675 56.966 58.000 -0.597 0.000 1.280 394 F CB 0.401 38.773 39.000 -1.047 0.000 1.060 394 F HN -0.222 nan 8.300 nan 0.000 0.608 395 F N 0.409 120.482 119.950 0.205 0.000 2.620 395 F HA 0.519 5.047 4.527 0.002 0.000 0.320 395 F C -0.309 175.678 175.800 0.312 0.000 1.069 395 F CA -1.651 56.492 58.000 0.239 0.000 0.953 395 F CB 1.471 40.609 39.000 0.230 0.000 1.322 395 F HN -0.157 nan 8.300 nan 0.000 0.479 396 E N 0.126 120.637 120.200 0.518 0.000 2.317 396 E HA 0.445 4.796 4.350 0.002 0.000 0.270 396 E C -1.683 174.944 176.600 0.045 0.000 0.885 396 E CA -1.256 55.307 56.400 0.272 0.000 0.760 396 E CB 2.766 32.535 29.700 0.115 0.000 1.227 396 E HN 0.522 nan 8.360 nan 0.000 0.434 397 K N 3.337 123.505 120.400 -0.386 0.000 2.227 397 K HA 0.316 4.637 4.320 0.002 0.000 0.280 397 K C -0.580 175.780 176.600 -0.399 0.000 1.041 397 K CA -0.542 55.248 56.287 -0.829 0.000 0.905 397 K CB 0.739 32.509 32.500 -1.217 0.000 1.068 397 K HN 0.516 nan 8.250 nan 0.000 0.470 398 L N 6.177 127.207 121.223 -0.321 0.000 2.421 398 L HA 0.252 4.593 4.340 0.002 0.000 0.263 398 L C -1.167 175.597 176.870 -0.176 0.000 1.122 398 L CA -2.000 52.734 54.840 -0.178 0.000 0.804 398 L CB 0.812 42.806 42.059 -0.108 0.000 1.150 398 L HN 0.636 nan 8.230 nan 0.000 0.457 399 P HA -0.217 nan 4.420 nan 0.000 0.216 399 P C 0.689 177.932 177.300 -0.094 0.000 1.150 399 P CA 1.408 64.450 63.100 -0.098 0.000 0.843 399 P CB -0.127 31.534 31.700 -0.065 0.000 0.787 400 D N -1.139 119.210 120.400 -0.084 0.000 2.378 400 D HA -0.024 4.618 4.640 0.002 0.000 0.222 400 D C 1.504 177.755 176.300 -0.082 0.000 0.980 400 D CA 1.186 55.145 54.000 -0.067 0.000 0.907 400 D CB -1.074 39.698 40.800 -0.047 0.000 0.899 400 D HN 0.342 nan 8.370 nan 0.000 0.527 401 G N -0.457 108.260 108.800 -0.139 0.000 2.176 401 G HA2 -0.234 3.727 3.960 0.002 0.000 0.232 401 G HA3 -0.234 3.727 3.960 0.002 0.000 0.232 401 G C 0.424 175.217 174.900 -0.178 0.000 0.986 401 G CA 0.438 45.442 45.100 -0.161 0.000 0.643 401 G HN 0.833 nan 8.290 nan 0.000 0.522 402 T N -1.997 112.465 114.554 -0.153 0.000 2.922 402 T HA 0.620 4.971 4.350 0.002 0.000 0.285 402 T C -0.108 174.488 174.700 -0.173 0.000 1.005 402 T CA -0.588 61.468 62.100 -0.074 0.000 1.061 402 T CB 1.758 70.623 68.868 -0.005 0.000 1.007 402 T HN 0.372 nan 8.240 nan 0.000 0.502 403 W N 1.284 122.546 121.300 -0.063 0.000 2.570 403 W HA 0.649 5.310 4.660 0.002 0.000 0.337 403 W C 0.174 176.676 176.519 -0.028 0.000 1.067 403 W CA -0.482 56.826 57.345 -0.062 0.000 1.229 403 W CB 1.360 30.716 29.460 -0.174 0.000 1.355 403 W HN 0.623 nan 8.180 nan 0.000 0.555 404 N N 0.642 119.521 118.700 0.299 0.000 2.629 404 N HA 0.502 5.243 4.740 0.002 0.000 0.279 404 N C -1.033 174.726 175.510 0.415 0.000 1.344 404 N CA -0.962 52.243 53.050 0.259 0.000 0.789 404 N CB 1.107 39.689 38.487 0.158 0.000 1.508 404 N HN 0.195 nan 8.380 nan 0.000 0.516 405 L N 1.092 122.523 121.223 0.346 0.000 2.483 405 L HA 0.120 4.462 4.340 0.002 0.000 0.276 405 L C 0.907 177.879 176.870 0.169 0.000 1.213 405 L CA 0.116 55.110 54.840 0.257 0.000 0.843 405 L CB 0.255 42.389 42.059 0.125 0.000 1.107 405 L HN 0.254 nan 8.230 nan 0.000 0.487 406 K N 1.890 122.349 120.400 0.098 0.000 2.485 406 K HA 0.085 4.406 4.320 0.002 0.000 0.277 406 K C 0.270 176.906 176.600 0.060 0.000 0.990 406 K CA -0.005 56.326 56.287 0.073 0.000 0.994 406 K CB 0.192 32.707 32.500 0.024 0.000 0.906 406 K HN 0.565 nan 8.250 nan 0.000 0.488 407 K N 1.636 122.068 120.400 0.053 0.000 2.436 407 K HA 0.080 4.401 4.320 0.002 0.000 0.275 407 K C 0.354 176.977 176.600 0.039 0.000 0.999 407 K CA 0.193 56.507 56.287 0.045 0.000 0.980 407 K CB -0.112 32.408 32.500 0.033 0.000 0.919 407 K HN 0.761 nan 8.250 nan 0.000 0.484 408 T N -1.651 112.928 114.554 0.042 0.000 2.907 408 T HA 0.506 4.857 4.350 0.002 0.000 0.290 408 T C -0.081 174.636 174.700 0.029 0.000 1.066 408 T CA -0.900 61.223 62.100 0.038 0.000 1.012 408 T CB 1.101 70.002 68.868 0.054 0.000 1.184 408 T HN 0.500 nan 8.240 nan 0.000 0.522 409 K N 1.603 122.017 120.400 0.022 0.000 2.561 409 K HA 0.042 4.363 4.320 0.002 0.000 0.280 409 K C -0.007 176.603 176.600 0.016 0.000 0.975 409 K CA -0.123 56.173 56.287 0.015 0.000 1.024 409 K CB -0.448 32.059 32.500 0.011 0.000 0.883 409 K HN 0.707 nan 8.250 nan 0.000 0.496 410 D N 0.922 121.329 120.400 0.013 0.000 2.487 410 D HA 0.197 4.838 4.640 0.002 0.000 0.243 410 D C 1.457 177.762 176.300 0.008 0.000 1.154 410 D CA 1.841 55.847 54.000 0.011 0.000 0.876 410 D CB 0.780 41.585 40.800 0.009 0.000 1.161 410 D HN 0.763 nan 8.370 nan 0.000 0.478 411 G N 1.349 110.154 108.800 0.009 0.000 2.258 411 G HA2 -0.281 3.680 3.960 0.002 0.000 0.233 411 G HA3 -0.281 3.680 3.960 0.002 0.000 0.233 411 G C 0.745 175.646 174.900 0.002 0.000 1.006 411 G CA 0.416 45.518 45.100 0.004 0.000 0.620 411 G HN 0.790 nan 8.290 nan 0.000 0.511 412 K N 1.129 121.532 120.400 0.005 0.000 2.307 412 K HA 0.677 4.998 4.320 0.002 0.000 0.240 412 K C 0.564 177.163 176.600 -0.002 0.000 1.214 412 K CA 0.478 56.764 56.287 -0.002 0.000 1.149 412 K CB -0.133 32.370 32.500 0.004 0.000 1.668 412 K HN 0.871 nan 8.250 nan 0.000 0.314 413 R N 1.080 121.574 120.500 -0.011 0.000 2.401 413 R HA 0.100 4.441 4.340 0.002 0.000 0.299 413 R C -0.261 175.992 176.300 -0.078 0.000 1.064 413 R CA 0.433 56.522 56.100 -0.018 0.000 1.000 413 R CB 0.404 30.697 30.300 -0.011 0.000 0.973 413 R HN 0.696 nan 8.270 nan 0.000 0.438 414 E N 2.882 123.002 120.200 -0.133 0.000 2.550 414 E HA 0.066 4.417 4.350 0.002 0.000 0.206 414 E C -0.753 175.535 176.600 -0.521 0.000 0.845 414 E CA -0.038 56.137 56.400 -0.376 0.000 1.461 414 E CB 0.461 29.824 29.700 -0.562 0.000 1.452 414 E HN 0.495 nan 8.360 nan 0.000 0.780 415 Y N 1.542 121.852 120.300 0.016 0.000 2.528 415 Y HA 0.360 4.912 4.550 0.002 0.000 0.335 415 Y C 0.398 176.313 175.900 0.024 0.000 1.093 415 Y CA -1.043 57.069 58.100 0.020 0.000 1.134 415 Y CB 0.884 39.357 38.460 0.023 0.000 1.253 415 Y HN -0.358 nan 8.280 nan 0.000 0.478 416 K N 2.554 123.068 120.400 0.189 0.000 2.414 416 K HA 0.160 4.482 4.320 0.002 0.000 0.272 416 K C -2.489 174.189 176.600 0.129 0.000 0.993 416 K CA -1.396 54.964 56.287 0.122 0.000 0.964 416 K CB 0.029 32.588 32.500 0.099 0.000 0.925 416 K HN 0.313 nan 8.250 nan 0.000 0.487 417 P HA 0.055 nan 4.420 nan 0.000 0.269 417 P C -2.485 174.865 177.300 0.085 0.000 1.215 417 P CA -1.068 62.084 63.100 0.088 0.000 0.780 417 P CB -0.176 31.564 31.700 0.066 0.000 0.898 418 P HA -0.008 nan 4.420 nan 0.000 0.261 418 P C 0.992 178.338 177.300 0.077 0.000 1.183 418 P CA 1.552 64.702 63.100 0.083 0.000 0.761 418 P CB -0.179 31.573 31.700 0.085 0.000 0.785 419 G N 2.758 111.607 108.800 0.082 0.000 2.184 419 G HA2 -0.308 3.653 3.960 0.002 0.000 0.264 419 G HA3 -0.308 3.653 3.960 0.002 0.000 0.264 419 G C 0.890 175.826 174.900 0.060 0.000 0.975 419 G CA 0.646 45.790 45.100 0.074 0.000 0.642 419 G HN 0.622 nan 8.290 nan 0.000 0.536 420 T N -2.484 112.107 114.554 0.060 0.000 3.129 420 T HA 0.304 4.655 4.350 0.002 0.000 0.251 420 T C 1.047 175.777 174.700 0.050 0.000 1.117 420 T CA 0.774 62.903 62.100 0.049 0.000 1.034 420 T CB 0.249 69.145 68.868 0.047 0.000 0.968 420 T HN 0.486 nan 8.240 nan 0.000 0.526 421 R N 1.993 122.530 120.500 0.061 0.000 2.287 421 R HA 0.241 4.582 4.340 0.002 0.000 0.327 421 R C -0.668 175.661 176.300 0.048 0.000 1.109 421 R CA -0.587 55.547 56.100 0.056 0.000 1.013 421 R CB 0.199 30.541 30.300 0.071 0.000 1.126 421 R HN 0.045 nan 8.270 nan 0.000 0.503 422 K N 4.172 124.597 120.400 0.040 0.000 2.234 422 K HA 0.029 4.350 4.320 0.002 0.000 0.282 422 K C 1.022 177.643 176.600 0.034 0.000 1.039 422 K CA -0.387 55.927 56.287 0.044 0.000 0.928 422 K CB 1.440 33.976 32.500 0.061 0.000 1.039 422 K HN 0.427 nan 8.250 nan 0.000 0.470 423 L N 2.893 124.124 121.223 0.013 0.000 2.127 423 L HA -0.216 4.125 4.340 0.002 0.000 0.211 423 L C 2.148 179.019 176.870 0.002 0.000 1.089 423 L CA 1.922 56.745 54.840 -0.027 0.000 0.757 423 L CB -0.779 41.237 42.059 -0.072 0.000 0.899 423 L HN 0.760 nan 8.230 nan 0.000 0.434 424 H N -0.581 118.461 119.070 -0.047 0.000 2.353 424 H HA -0.191 4.366 4.556 0.002 0.000 0.298 424 H C 1.988 177.285 175.328 -0.052 0.000 1.103 424 H CA 2.580 58.604 56.048 -0.041 0.000 1.293 424 H CB 0.042 29.788 29.762 -0.026 0.000 1.372 424 H HN 0.546 nan 8.280 nan 0.000 0.501 425 N N -0.973 117.759 118.700 0.053 0.000 2.368 425 N HA 0.033 4.774 4.740 0.002 0.000 0.176 425 N C 1.717 177.196 175.510 -0.053 0.000 1.021 425 N CA 0.825 53.871 53.050 -0.007 0.000 0.888 425 N CB 0.266 38.769 38.487 0.028 0.000 0.995 425 N HN 0.265 nan 8.380 nan 0.000 0.437 426 I N 1.062 121.605 120.570 -0.045 0.000 2.163 426 I HA -0.256 3.915 4.170 0.002 0.000 0.243 426 I C 1.759 177.837 176.117 -0.066 0.000 1.085 426 I CA 1.252 62.518 61.300 -0.057 0.000 1.347 426 I CB -0.220 37.740 38.000 -0.067 0.000 1.044 426 I HN 0.157 nan 8.210 nan 0.000 0.408 427 L N 0.441 121.619 121.223 -0.075 0.000 2.395 427 L HA 0.065 4.406 4.340 0.002 0.000 0.218 427 L C 1.423 178.125 176.870 -0.280 0.000 1.130 427 L CA 0.597 55.393 54.840 -0.073 0.000 0.826 427 L CB -0.729 41.334 42.059 0.007 0.000 0.941 427 L HN 0.542 nan 8.230 nan 0.000 0.451 428 G N 0.079 108.711 108.800 -0.280 0.000 2.295 428 G HA2 -0.246 3.715 3.960 0.002 0.000 0.287 428 G HA3 -0.246 3.715 3.960 0.002 0.000 0.287 428 G C 0.762 175.356 174.900 -0.510 0.000 1.055 428 G CA 0.329 45.234 45.100 -0.324 0.000 0.922 428 G HN 0.122 nan 8.290 nan 0.000 0.503 429 V N -0.373 119.200 119.914 -0.568 0.000 2.282 429 V HA -0.184 3.937 4.120 0.002 0.000 0.249 429 V C 2.158 178.074 176.094 -0.295 0.000 1.057 429 V CA 2.693 64.675 62.300 -0.529 0.000 1.032 429 V CB -0.249 31.192 31.823 -0.636 0.000 0.645 429 V HN 0.683 nan 8.190 nan 0.000 0.447 430 E N -0.705 119.351 120.200 -0.239 0.000 2.499 430 E HA 0.093 4.444 4.350 0.002 0.000 0.199 430 E C 0.928 177.498 176.600 -0.050 0.000 1.016 430 E CA 0.641 57.003 56.400 -0.062 0.000 0.933 430 E CB 0.378 30.100 29.700 0.037 0.000 1.050 430 E HN 0.763 nan 8.360 nan 0.000 0.462 431 T N -3.329 111.165 114.554 -0.101 0.000 3.337 431 T HA 0.374 4.725 4.350 0.002 0.000 0.299 431 T C 1.042 175.697 174.700 -0.074 0.000 0.998 431 T CA 0.028 62.087 62.100 -0.067 0.000 0.948 431 T CB 0.757 69.587 68.868 -0.063 0.000 1.170 431 T HN 0.132 nan 8.240 nan 0.000 0.508 432 G N 0.233 108.989 108.800 -0.073 0.000 2.130 432 G HA2 0.335 4.296 3.960 0.002 0.000 0.216 432 G HA3 0.335 4.296 3.960 0.002 0.000 0.216 432 G C 0.872 175.732 174.900 -0.066 0.000 0.999 432 G CA 0.039 45.119 45.100 -0.034 0.000 0.686 432 G HN 1.970 nan 8.290 nan 0.000 0.515 433 G N -1.033 107.625 108.800 -0.237 0.000 2.760 433 G HA2 0.156 4.117 3.960 0.002 0.000 0.246 433 G HA3 0.156 4.117 3.960 0.002 0.000 0.246 433 G C -2.035 172.757 174.900 -0.180 0.000 1.359 433 G CA -0.035 44.898 45.100 -0.278 0.000 0.861 433 G HN 0.917 nan 8.290 nan 0.000 0.541 434 P HA 0.328 nan 4.420 nan 0.000 0.260 434 P C 1.044 178.283 177.300 -0.102 0.000 1.185 434 P CA 2.103 65.134 63.100 -0.115 0.000 0.763 434 P CB 0.363 31.983 31.700 -0.134 0.000 0.776 435 G N 3.572 112.323 108.800 -0.083 0.000 2.187 435 G HA2 -0.204 3.757 3.960 0.002 0.000 0.261 435 G HA3 -0.204 3.757 3.960 0.002 0.000 0.261 435 G C 0.958 175.821 174.900 -0.063 0.000 1.000 435 G CA 0.643 45.704 45.100 -0.065 0.000 0.718 435 G HN 1.023 nan 8.290 nan 0.000 0.519 436 G N -1.153 107.602 108.800 -0.075 0.000 2.155 436 G HA2 -0.361 3.600 3.960 0.002 0.000 0.257 436 G HA3 -0.361 3.600 3.960 0.002 0.000 0.257 436 G C 1.042 175.905 174.900 -0.062 0.000 0.983 436 G CA 1.290 46.352 45.100 -0.063 0.000 0.676 436 G HN 0.926 nan 8.290 nan 0.000 0.528 437 R N -0.648 119.807 120.500 -0.076 0.000 2.276 437 R HA 0.116 4.457 4.340 0.002 0.000 0.203 437 R C 1.928 178.166 176.300 -0.102 0.000 1.017 437 R CA 0.503 56.554 56.100 -0.082 0.000 1.010 437 R CB -0.014 30.232 30.300 -0.090 0.000 0.900 437 R HN 0.199 nan 8.270 nan 0.000 0.469 438 R N 0.254 120.693 120.500 -0.101 0.000 2.432 438 R HA 0.257 4.598 4.340 0.002 0.000 0.260 438 R C 0.093 176.349 176.300 -0.073 0.000 0.935 438 R CA -0.097 55.907 56.100 -0.158 0.000 1.080 438 R CB 0.549 30.720 30.300 -0.216 0.000 1.155 438 R HN 0.006 nan 8.270 nan 0.000 0.531 439 A N 0.876 123.674 122.820 -0.037 0.000 2.584 439 A HA 0.316 4.637 4.320 0.002 0.000 0.239 439 A C 1.142 178.723 177.584 -0.005 0.000 1.043 439 A CA 1.033 53.066 52.037 -0.007 0.000 0.756 439 A CB -0.330 18.662 19.000 -0.013 0.000 0.963 439 A HN 0.542 nan 8.150 nan 0.000 0.511 440 G N 2.172 110.984 108.800 0.020 0.000 2.356 440 G HA2 -0.217 3.744 3.960 0.002 0.000 0.296 440 G HA3 -0.217 3.744 3.960 0.002 0.000 0.296 440 G C -0.078 174.830 174.900 0.013 0.000 1.022 440 G CA 0.780 45.892 45.100 0.019 0.000 0.961 440 G HN 0.930 nan 8.290 nan 0.000 0.510 441 E N -0.258 119.954 120.200 0.020 0.000 2.202 441 E HA 0.502 4.853 4.350 0.002 0.000 0.272 441 E C 0.431 177.098 176.600 0.111 0.000 0.951 441 E CA -0.448 55.969 56.400 0.029 0.000 0.813 441 E CB 1.473 31.131 29.700 -0.071 0.000 1.151 441 E HN 0.206 nan 8.360 nan 0.000 0.398 442 S N 0.844 116.602 115.700 0.097 0.000 2.568 442 S HA 0.254 4.725 4.470 0.002 0.000 0.282 442 S C 1.073 175.761 174.600 0.146 0.000 1.338 442 S CA 0.945 59.195 58.200 0.083 0.000 1.045 442 S CB 0.244 63.467 63.200 0.038 0.000 0.873 442 S HN 0.822 nan 8.310 nan 0.000 0.516 443 G N 3.186 111.989 108.800 0.006 0.000 2.148 443 G HA2 -0.220 3.741 3.960 0.002 0.000 0.254 443 G HA3 -0.220 3.741 3.960 0.002 0.000 0.254 443 G C -0.041 174.589 174.900 -0.451 0.000 0.981 443 G CA 0.811 45.794 45.100 -0.194 0.000 0.670 443 G HN 0.958 nan 8.290 nan 0.000 0.528 444 H N 0.219 119.223 119.070 -0.111 0.000 2.716 444 H HA 0.430 4.987 4.556 0.002 0.000 0.230 444 H C 0.825 176.152 175.328 -0.001 0.000 1.401 444 H CA 0.159 56.118 56.048 -0.148 0.000 1.168 444 H CB 0.093 29.883 29.762 0.046 0.000 1.935 444 H HN 0.473 nan 8.280 nan 0.000 0.538 445 T N -2.950 111.614 114.554 0.017 0.000 2.816 445 T HA 0.155 4.506 4.350 0.002 0.000 0.282 445 T C 1.682 176.480 174.700 0.165 0.000 0.993 445 T CA -0.600 61.554 62.100 0.089 0.000 0.994 445 T CB 1.200 70.087 68.868 0.031 0.000 1.025 445 T HN 0.043 nan 8.240 nan 0.000 0.529 446 V N 1.744 121.760 119.914 0.170 0.000 2.332 446 V HA -0.154 3.967 4.120 0.002 0.000 0.248 446 V C 3.114 179.301 176.094 0.155 0.000 1.055 446 V CA 2.388 64.800 62.300 0.187 0.000 1.038 446 V CB -1.701 30.193 31.823 0.117 0.000 0.651 446 V HN 1.082 nan 8.190 nan 0.000 0.450 447 A N -0.082 122.795 122.820 0.094 0.000 1.883 447 A HA -0.278 4.043 4.320 0.002 0.000 0.217 447 A C 2.026 179.649 177.584 0.065 0.000 1.186 447 A CA 2.057 54.137 52.037 0.072 0.000 0.624 447 A CB -0.727 18.299 19.000 0.042 0.000 0.822 447 A HN 0.562 nan 8.150 nan 0.000 0.444 448 D N -1.051 119.354 120.400 0.007 0.000 2.126 448 D HA -0.213 4.429 4.640 0.002 0.000 0.190 448 D C 1.735 178.023 176.300 -0.020 0.000 1.001 448 D CA 1.820 55.784 54.000 -0.059 0.000 0.841 448 D CB -0.515 40.132 40.800 -0.255 0.000 0.949 448 D HN 0.596 nan 8.370 nan 0.000 0.446 449 Y N 0.791 121.122 120.300 0.052 0.000 2.224 449 Y HA -0.066 4.485 4.550 0.002 0.000 0.289 449 Y C 2.546 178.479 175.900 0.055 0.000 1.146 449 Y CA 0.493 58.628 58.100 0.059 0.000 1.182 449 Y CB -0.492 37.984 38.460 0.026 0.000 0.983 449 Y HN -0.040 nan 8.280 nan 0.000 0.524 450 L N -0.405 120.934 121.223 0.194 0.000 2.056 450 L HA -0.226 4.115 4.340 0.002 0.000 0.207 450 L C 2.265 179.200 176.870 0.109 0.000 1.078 450 L CA 1.443 56.364 54.840 0.135 0.000 0.749 450 L CB -0.452 41.681 42.059 0.123 0.000 0.901 450 L HN 0.107 nan 8.230 nan 0.000 0.433 451 K N -0.643 119.836 120.400 0.133 0.000 2.057 451 K HA -0.195 4.126 4.320 0.002 0.000 0.207 451 K C 2.089 178.694 176.600 0.007 0.000 1.049 451 K CA 1.450 57.845 56.287 0.181 0.000 0.931 451 K CB -0.290 32.373 32.500 0.271 0.000 0.714 451 K HN 0.065 nan 8.250 nan 0.000 0.440 452 F N 2.622 122.359 119.950 -0.354 0.000 2.102 452 F HA -0.188 4.340 4.527 0.002 0.000 0.298 452 F C 2.243 177.739 175.800 -0.505 0.000 1.105 452 F CA 1.533 59.010 58.000 -0.871 0.000 1.239 452 F CB -0.224 38.339 39.000 -0.728 0.000 0.991 452 F HN -0.151 nan 8.300 nan 0.000 0.474 453 K N 0.051 120.263 120.400 -0.313 0.000 2.074 453 K HA -0.285 4.036 4.320 0.002 0.000 0.209 453 K C 1.973 178.403 176.600 -0.283 0.000 1.048 453 K CA 2.145 58.246 56.287 -0.309 0.000 0.926 453 K CB -0.579 31.875 32.500 -0.076 0.000 0.713 453 K HN 0.372 nan 8.250 nan 0.000 0.444 454 D N 0.166 120.470 120.400 -0.160 0.000 2.117 454 D HA -0.188 4.453 4.640 0.002 0.000 0.197 454 D C 1.949 178.122 176.300 -0.211 0.000 0.987 454 D CA 0.886 54.842 54.000 -0.074 0.000 0.829 454 D CB -0.024 40.849 40.800 0.123 0.000 0.961 454 D HN 0.166 nan 8.370 nan 0.000 0.460 455 L N 0.346 121.256 121.223 -0.521 0.000 2.012 455 L HA -0.132 4.210 4.340 0.002 0.000 0.210 455 L C 2.049 178.631 176.870 -0.479 0.000 1.073 455 L CA 1.487 55.891 54.840 -0.728 0.000 0.748 455 L CB -0.639 40.831 42.059 -0.980 0.000 0.891 455 L HN 0.161 nan 8.230 nan 0.000 0.431 456 I N -0.537 119.675 120.570 -0.597 0.000 2.163 456 I HA -0.309 3.862 4.170 0.002 0.000 0.243 456 I C 2.575 178.481 176.117 -0.352 0.000 1.085 456 I CA 1.520 62.505 61.300 -0.525 0.000 1.347 456 I CB -1.243 36.344 38.000 -0.688 0.000 1.044 456 I HN 0.314 nan 8.210 nan 0.000 0.408 457 L N -0.129 120.926 121.223 -0.280 0.000 2.141 457 L HA -0.160 4.181 4.340 0.002 0.000 0.209 457 L C 2.687 179.482 176.870 -0.126 0.000 1.094 457 L CA 0.910 55.642 54.840 -0.180 0.000 0.763 457 L CB -0.535 41.455 42.059 -0.115 0.000 0.908 457 L HN 0.173 nan 8.230 nan 0.000 0.437 458 R N -0.225 120.208 120.500 -0.111 0.000 2.148 458 R HA -0.042 4.299 4.340 0.002 0.000 0.227 458 R C 2.040 178.319 176.300 -0.036 0.000 1.103 458 R CA 1.144 57.219 56.100 -0.041 0.000 0.983 458 R CB -0.381 29.920 30.300 0.002 0.000 0.874 458 R HN 0.447 nan 8.270 nan 0.000 0.451 459 M N 0.036 119.574 119.600 -0.104 0.000 2.419 459 M HA 0.006 4.487 4.480 0.002 0.000 0.264 459 M C 1.213 177.439 176.300 -0.123 0.000 1.082 459 M CA 1.045 56.294 55.300 -0.086 0.000 1.119 459 M CB 0.166 32.680 32.600 -0.144 0.000 1.398 459 M HN -0.043 nan 8.290 nan 0.000 0.453 460 L N -0.239 120.850 121.223 -0.223 0.000 2.872 460 L HA 0.179 4.520 4.340 0.002 0.000 0.245 460 L C 0.192 177.036 176.870 -0.043 0.000 1.211 460 L CA -0.531 54.090 54.840 -0.365 0.000 1.013 460 L CB -0.337 41.371 42.059 -0.585 0.000 1.326 460 L HN 0.039 nan 8.230 nan 0.000 0.525 461 D N -0.195 120.240 120.400 0.057 0.000 2.487 461 D HA -0.128 4.514 4.640 0.002 0.000 0.243 461 D C 0.860 177.302 176.300 0.236 0.000 1.154 461 D CA 0.419 54.489 54.000 0.117 0.000 0.876 461 D CB 0.778 41.647 40.800 0.115 0.000 1.161 461 D HN 0.065 nan 8.370 nan 0.000 0.478 462 Y N 1.310 121.713 120.300 0.173 0.000 2.333 462 Y HA -0.110 4.441 4.550 0.002 0.000 0.290 462 Y C 1.145 177.051 175.900 0.010 0.000 1.144 462 Y CA 0.806 58.947 58.100 0.068 0.000 1.228 462 Y CB -0.027 38.413 38.460 -0.035 0.000 0.985 462 Y HN 0.377 nan 8.280 nan 0.000 0.542 463 D N 0.931 121.462 120.400 0.219 0.000 2.365 463 D HA 0.065 4.706 4.640 0.002 0.000 0.237 463 D C -1.861 174.525 176.300 0.144 0.000 1.190 463 D CA -2.357 51.740 54.000 0.162 0.000 0.867 463 D CB 1.214 42.142 40.800 0.213 0.000 1.050 463 D HN 0.056 nan 8.370 nan 0.000 0.491 464 P HA -0.093 nan 4.420 nan 0.000 0.225 464 P C 0.840 178.206 177.300 0.109 0.000 1.148 464 P CA 0.784 63.953 63.100 0.116 0.000 0.779 464 P CB 0.485 32.241 31.700 0.093 0.000 0.780 465 K N -0.511 119.950 120.400 0.102 0.000 2.305 465 K HA 0.001 4.322 4.320 0.002 0.000 0.199 465 K C 1.815 178.462 176.600 0.079 0.000 1.047 465 K CA 1.568 57.906 56.287 0.085 0.000 0.976 465 K CB -0.175 32.368 32.500 0.072 0.000 0.765 465 K HN 0.255 nan 8.250 nan 0.000 0.474 466 T N -2.871 111.737 114.554 0.090 0.000 2.985 466 T HA 0.158 4.509 4.350 0.002 0.000 0.254 466 T C 0.687 175.439 174.700 0.086 0.000 1.021 466 T CA -0.514 61.630 62.100 0.073 0.000 0.957 466 T CB 0.088 68.996 68.868 0.068 0.000 1.047 466 T HN -0.064 nan 8.240 nan 0.000 0.511 467 R N 1.371 121.939 120.500 0.113 0.000 2.538 467 R HA 0.127 4.468 4.340 0.002 0.000 0.273 467 R C 0.086 176.458 176.300 0.121 0.000 0.967 467 R CA -0.124 56.049 56.100 0.123 0.000 1.101 467 R CB -0.027 30.368 30.300 0.159 0.000 0.908 467 R HN 0.511 nan 8.270 nan 0.000 0.411 468 I N 3.750 124.389 120.570 0.116 0.000 2.683 468 I HA -0.105 4.066 4.170 0.002 0.000 0.286 468 I C 0.033 176.262 176.117 0.186 0.000 1.175 468 I CA 0.655 62.044 61.300 0.148 0.000 1.429 468 I CB 0.470 38.552 38.000 0.137 0.000 1.371 468 I HN 0.629 nan 8.210 nan 0.000 0.569 469 Q N 7.859 127.816 119.800 0.263 0.000 2.215 469 Q HA 0.308 4.649 4.340 0.002 0.000 0.256 469 Q C -1.793 174.365 176.000 0.263 0.000 0.972 469 Q CA -1.649 54.312 55.803 0.263 0.000 0.889 469 Q CB 1.100 30.020 28.738 0.302 0.000 1.281 469 Q HN 0.460 nan 8.270 nan 0.000 0.456 470 P HA -0.238 nan 4.420 nan 0.000 0.216 470 P C 0.843 178.211 177.300 0.114 0.000 1.153 470 P CA 1.398 64.583 63.100 0.142 0.000 0.858 470 P CB -0.018 31.753 31.700 0.119 0.000 0.789 471 Y N -1.010 119.260 120.300 -0.051 0.000 2.207 471 Y HA -0.259 4.292 4.550 0.002 0.000 0.287 471 Y C 2.014 177.748 175.900 -0.276 0.000 1.156 471 Y CA 1.696 59.663 58.100 -0.223 0.000 1.182 471 Y CB -0.794 37.422 38.460 -0.406 0.000 0.979 471 Y HN -0.063 nan 8.280 nan 0.000 0.521 472 Y N -1.061 119.358 120.300 0.198 0.000 2.420 472 Y HA 0.098 4.649 4.550 0.002 0.000 0.292 472 Y C 2.484 178.468 175.900 0.140 0.000 1.119 472 Y CA 0.608 58.791 58.100 0.139 0.000 1.229 472 Y CB -0.886 37.689 38.460 0.192 0.000 1.026 472 Y HN 0.177 nan 8.280 nan 0.000 0.554 473 A N 0.268 123.250 122.820 0.270 0.000 1.933 473 A HA -0.124 4.198 4.320 0.002 0.000 0.218 473 A C 2.083 179.873 177.584 0.344 0.000 1.175 473 A CA 1.273 53.486 52.037 0.294 0.000 0.628 473 A CB -1.027 18.116 19.000 0.238 0.000 0.814 473 A HN 0.480 nan 8.150 nan 0.000 0.444 474 L N -0.782 120.505 121.223 0.106 0.000 2.362 474 L HA -0.170 4.172 4.340 0.002 0.000 0.219 474 L C 2.236 179.134 176.870 0.046 0.000 1.134 474 L CA 0.888 55.691 54.840 -0.062 0.000 0.807 474 L CB -0.308 41.609 42.059 -0.237 0.000 0.927 474 L HN 0.514 nan 8.230 nan 0.000 0.447 475 Q N -1.751 118.095 119.800 0.077 0.000 2.360 475 Q HA 0.023 4.364 4.340 0.002 0.000 0.202 475 Q C 0.471 176.592 176.000 0.201 0.000 0.915 475 Q CA -0.173 55.680 55.803 0.084 0.000 0.943 475 Q CB 0.226 28.967 28.738 0.005 0.000 1.064 475 Q HN 0.404 nan 8.270 nan 0.000 0.511 476 H N 0.618 119.838 119.070 0.250 0.000 2.790 476 H HA -0.016 4.541 4.556 0.002 0.000 0.358 476 H C 1.125 176.551 175.328 0.164 0.000 1.103 476 H CA 0.867 57.035 56.048 0.200 0.000 1.426 476 H CB 1.262 31.140 29.762 0.193 0.000 1.424 476 H HN 0.196 nan 8.280 nan 0.000 0.599 477 S N 4.078 119.690 115.700 -0.147 0.000 2.469 477 S HA -0.198 4.273 4.470 0.002 0.000 0.238 477 S C 1.956 176.645 174.600 0.148 0.000 0.998 477 S CA 0.722 58.917 58.200 -0.008 0.000 0.957 477 S CB -0.484 62.658 63.200 -0.096 0.000 0.764 477 S HN 0.632 nan 8.310 nan 0.000 0.514 478 F N 2.059 122.106 119.950 0.161 0.000 2.250 478 F HA 0.077 4.606 4.527 0.002 0.000 0.301 478 F C 0.985 176.625 175.800 -0.267 0.000 1.077 478 F CA 0.440 58.366 58.000 -0.123 0.000 1.348 478 F CB -0.436 38.371 39.000 -0.322 0.000 1.040 478 F HN 0.207 nan 8.300 nan 0.000 0.509 479 F N -0.152 119.795 119.950 -0.006 0.000 2.664 479 F HA 0.180 4.708 4.527 0.002 0.000 0.303 479 F C 0.951 176.681 175.800 -0.117 0.000 1.092 479 F CA -0.175 57.730 58.000 -0.159 0.000 1.305 479 F CB -0.963 38.003 39.000 -0.056 0.000 1.054 479 F HN -0.494 nan 8.300 nan 0.000 0.565 480 K N 1.605 122.036 120.400 0.052 0.000 2.448 480 K HA 0.428 4.749 4.320 0.002 0.000 0.278 480 K C 0.692 177.278 176.600 -0.023 0.000 1.009 480 K CA 0.091 56.389 56.287 0.018 0.000 0.995 480 K CB 0.041 32.545 32.500 0.006 0.000 0.917 480 K HN 0.376 nan 8.250 nan 0.000 0.481 481 K N 0.000 120.389 120.400 -0.018 0.000 2.780 481 K HA 0.000 4.321 4.320 0.002 0.000 0.191 481 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 481 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543